4-nitronaphthalen-1-amine

C10H8N2O2 — CID 13057

IUPAC4-nitronaphthalen-1-amine
SMILESNc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2
InChIKeyBVPJPRYNQHAOPQ-UHFFFAOYSA-N
MW188.19 g/mol
LogP2.33
Rot. Bonds1

About 4-nitronaphthalen-1-amine

4-nitronaphthalen-1-amine (PubChem CID 13057) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 4-nitronaphthalen-1-amine.

Molecular Properties

Compound Name4-nitronaphthalen-1-amine
PubChem CID13057
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name4-nitronaphthalen-1-amine
SMILESNc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2
InChIKeyBVPJPRYNQHAOPQ-UHFFFAOYSA-N
XLogP2.33
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitronaphthalen-1-amine 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-nitronaphthalen-1-amine?
The IUPAC name of 4-nitronaphthalen-1-amine (CID 13057) is 4-nitronaphthalen-1-amine.
What is the SMILES notation for 4-nitronaphthalen-1-amine?
The canonical SMILES for 4-nitronaphthalen-1-amine is Nc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 4-nitronaphthalen-1-amine?
The InChIKey is BVPJPRYNQHAOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2.
What are the key properties of 4-nitronaphthalen-1-amine?
4-nitronaphthalen-1-amine has a molecular weight of 188.19 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitronaphthalen-1-amine is sourced from PubChem (CID 13057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).