1-nitro-4-phenylbenzene

C12H9NO2 — CID 7114

IUPAC1-nitro-4-phenylbenzene
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyBAJQRLZAPXASRD-UHFFFAOYSA-N
MW199.21 g/mol
LogP3.26
Rot. Bonds2

About 1-nitro-4-phenylbenzene

1-nitro-4-phenylbenzene (PubChem CID 7114) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-nitro-4-phenylbenzene.

Molecular Properties

Compound Name1-nitro-4-phenylbenzene
PubChem CID7114
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name1-nitro-4-phenylbenzene
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyBAJQRLZAPXASRD-UHFFFAOYSA-N
XLogP3.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-nitro-4-phenylbenzene 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 1-nitro-4-phenylbenzene?
The IUPAC name of 1-nitro-4-phenylbenzene (CID 7114) is 1-nitro-4-phenylbenzene.
What is the SMILES notation for 1-nitro-4-phenylbenzene?
The canonical SMILES for 1-nitro-4-phenylbenzene is O=[N+]([O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-phenylbenzene?
The InChIKey is BAJQRLZAPXASRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 1-nitro-4-phenylbenzene?
1-nitro-4-phenylbenzene has a molecular weight of 199.21 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-phenylbenzene is sourced from PubChem (CID 7114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).