4-nitro-1-N-phenylbenzene-1,2-diamine

C12H11N3O2 — CID 3750424

IUPAC4-nitro-1-N-phenylbenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChIInChI=1S/C12H11N3O2/c13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h1-8,14H,13H2
InChIKeyPQMGRVXQAFKVMO-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.92
Rot. Bonds3

About 4-nitro-1-N-phenylbenzene-1,2-diamine

4-nitro-1-N-phenylbenzene-1,2-diamine (PubChem CID 3750424) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-nitro-1-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-nitro-1-N-phenylbenzene-1,2-diamine
PubChem CID3750424
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-nitro-1-N-phenylbenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChIInChI=1S/C12H11N3O2/c13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h1-8,14H,13H2
InChIKeyPQMGRVXQAFKVMO-UHFFFAOYSA-N
XLogP2.92
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.92
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-nitro-1-N-phenylbenzene-1,2-diamine?
The IUPAC name of 4-nitro-1-N-phenylbenzene-1,2-diamine (CID 3750424) is 4-nitro-1-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 4-nitro-1-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 4-nitro-1-N-phenylbenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1.
What is the InChIKey of 4-nitro-1-N-phenylbenzene-1,2-diamine?
The InChIKey is PQMGRVXQAFKVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h1-8,14H,13H2.
What are the key properties of 4-nitro-1-N-phenylbenzene-1,2-diamine?
4-nitro-1-N-phenylbenzene-1,2-diamine has a molecular weight of 229.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 3750424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).