4-nitrobenzene-1,2-diamine

C6H7N3O2 — CID 5111791

IUPAC4-nitrobenzene-1,2-diamine
SMILESNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
InChIKeyRAUWPNXIALNKQM-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.76
Rot. Bonds1

About 4-nitrobenzene-1,2-diamine

4-nitrobenzene-1,2-diamine (PubChem CID 5111791) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name4-nitrobenzene-1,2-diamine
PubChem CID5111791
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name4-nitrobenzene-1,2-diamine
SMILESNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
InChIKeyRAUWPNXIALNKQM-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzene-1,2-diamine?
The IUPAC name of 4-nitrobenzene-1,2-diamine (CID 5111791) is 4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 4-nitrobenzene-1,2-diamine?
The canonical SMILES for 4-nitrobenzene-1,2-diamine is Nc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 4-nitrobenzene-1,2-diamine?
The InChIKey is RAUWPNXIALNKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2.
What are the key properties of 4-nitrobenzene-1,2-diamine?
4-nitrobenzene-1,2-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-1,2-diamine is sourced from PubChem (CID 5111791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).