4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine

C12H9ClN6O4 — CID 87880039

IUPAC4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine
SMILESNc1cc(N)c(/N=N/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C12H9ClN6O4/c13-9-4-12(11(15)5-10(9)14)17-16-6-1-7(18(20)21)3-8(2-6)19(22)23/h1-5H,14-15H2/b17-16+
InChIKeyZXTAZEDTHBOUMS-WUKNDPDISA-N
MW336.70 g/mol
LogP3.74
Rot. Bonds4

About 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine

4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine (PubChem CID 87880039) has the molecular formula C12H9ClN6O4 and a molecular weight of 336.70 g/mol. Its IUPAC name is 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine
PubChem CID87880039
Molecular FormulaC12H9ClN6O4
Molecular Weight336.70 g/mol
Exact Mass336.04
IUPAC Name4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine
SMILESNc1cc(N)c(/N=N/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C12H9ClN6O4/c13-9-4-12(11(15)5-10(9)14)17-16-6-1-7(18(20)21)3-8(2-6)19(22)23/h1-5H,14-15H2/b17-16+
InChIKeyZXTAZEDTHBOUMS-WUKNDPDISA-N
XLogP3.74
TPSA163.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-nitrophenyl)diazenyl]-6-phenoxybenzene-1,3-diamine
CID 163625810
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA
CID 137228301
pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate
CID 170840577
2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate
CID 7142176
2-[(4-nitrophenyl)diazenyl]aniline
CID 18955864
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride
CID 158520022
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
2-amino-6-chloro-4-nitrobenzoic acid
CID 130744203
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
bis(3-nitrophenyl)diazene
CID 10858607

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine?
The IUPAC name of 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine (CID 87880039) is 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine?
The canonical SMILES for 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine is Nc1cc(N)c(/N=N/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine?
The InChIKey is ZXTAZEDTHBOUMS-WUKNDPDISA-N. The full InChI is InChI=1S/C12H9ClN6O4/c13-9-4-12(11(15)5-10(9)14)17-16-6-1-7(18(20)21)3-8(2-6)19(22)23/h1-5H,14-15H2/b17-16+.
What are the key properties of 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine?
4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine has a molecular weight of 336.70 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine is sourced from PubChem (CID 87880039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).