1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine

C12H9Cl2N3O2 — CID 55079880

IUPAC1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2/c13-7-3-8(14)5-9(4-7)16-12-2-1-10(17(18)19)6-11(12)15/h1-6,16H,15H2
InChIKeyKTMJEXSTIAPGEU-UHFFFAOYSA-N
MW298.13 g/mol
LogP4.23
Rot. Bonds3

About 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine

1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 55079880) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
PubChem CID55079880
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2/c13-7-3-8(14)5-9(4-7)16-12-2-1-10(17(18)19)6-11(12)15/h1-6,16H,15H2
InChIKeyKTMJEXSTIAPGEU-UHFFFAOYSA-N
XLogP4.23
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
2-(2-amino-4-nitroanilino)-4-chlorophenol;hydrochloride
CID 19771126
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
2-hydrazinyl-5-nitroaniline
CID 130769325
1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 107526907
2-amino-N-(3,5-dichlorophenyl)-5-nitrobenzamide
CID 62152532
1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
2-(2-amino-4-nitroanilino)benzonitrile
CID 62506951

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine (CID 55079880) is 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is KTMJEXSTIAPGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c13-7-3-8(14)5-9(4-7)16-12-2-1-10(17(18)19)6-11(12)15/h1-6,16H,15H2.
What are the key properties of 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine?
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 298.13 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 55079880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).