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Chemical Product CAS:5749-39-31-(2-chloro-6-nitro-phenyl)piperazine

CAS:5749-39-3
1-(2-chloro-6-nitro-phenyl)piperazine

  • CAS No:

    5749-39-3
  • Name:

    1-(2-chloro-6-nitro-phenyl)piperazine
  • Molecular Formula:

    C10H12ClN3O2
  • Molecular Weight:

    241.67418
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1-(2-chloro-6-nitro-phenyl)piperazine ( CASNO:5749-39-3 )

Identification and Related Records
Name:
1-(2-chloro-6-nitro-phenyl)piperazine
CAS Registry number:
5749-39-3
Synonyms:
1-(2-chloro-6-nitrophenyl)piperazine
1-(2-Chloro-6-nitro-phenyl)-piperazine
AC1MCJWZ
BAS 00805344
Oprea1_870910
TOS-BB-0566
MolPort-000-998-432
BBL000192
SBB009826
STK031877
AKOS000288814
Piperazine, 1-(2-chloro-6-nitrophenyl)-
TR-048276
332023-12-8
5749-39-3
Molecular Formula:
C10H12ClN3O2
Molecular Weight:
241.67418
Inchi:
InChI=1S/C10H12ClN3O2/c11-8-2-1-3-9(14(15)16)10(8)13-6-4-12-5-7-13/h1-3,12H,4-7H2
InChIKey:
GKOXZZHKOZLHRQ-UHFFFAOYSA-N
Canonical SMILES:
C1CN(CCN1)C2=C(C=CC=C2Cl)[N+](=O)[O-]
Chemical and Physical Properties
Computed Properties:
Molecular Weight:241.67418 [g/mol]
Molecular Formula:C10H12ClN3O2
XLogP3-AA:1.8
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:1
Exact Mass:241.061804
MonoIsotopic Mass:241.061804
Topological Polar Surface Area:61.1
Heavy Atom Count:16
Formal Charge:0
Complexity:253
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:2
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:2
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