4-nitrobenzene-1,3-diamine

C6H7N3O2 — CID 21208

IUPAC4-nitrobenzene-1,3-diamine
SMILESNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
InChIKeyDPIZKMGPXNXSGL-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.76
Rot. Bonds1

About 4-nitrobenzene-1,3-diamine

4-nitrobenzene-1,3-diamine (PubChem CID 21208) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name4-nitrobenzene-1,3-diamine
PubChem CID21208
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name4-nitrobenzene-1,3-diamine
SMILESNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
InChIKeyDPIZKMGPXNXSGL-UHFFFAOYSA-N
XLogP0.76
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.76
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 4-nitrobenzene-1,3-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzene-1,3-diamine?
The IUPAC name of 4-nitrobenzene-1,3-diamine (CID 21208) is 4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 4-nitrobenzene-1,3-diamine?
The canonical SMILES for 4-nitrobenzene-1,3-diamine is Nc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 4-nitrobenzene-1,3-diamine?
The InChIKey is DPIZKMGPXNXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2.
What are the key properties of 4-nitrobenzene-1,3-diamine?
4-nitrobenzene-1,3-diamine has a molecular weight of 153.14 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 21208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).