(4-nitrosoanilino) benzoate

C13H10N2O3 — CID 2304812

IUPAC(4-nitrosoanilino) benzoate
SMILESO=Nc1ccc(NOC(=O)c2ccccc2)cc1
InChIInChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)18-15-12-8-6-11(14-17)7-9-12/h1-9,15H
InChIKeyJDYAFHQNENWHAB-UHFFFAOYSA-N
MW242.23 g/mol
LogP3.27
Rot. Bonds4

About (4-nitrosoanilino) benzoate

(4-nitrosoanilino) benzoate (PubChem CID 2304812) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is (4-nitrosoanilino) benzoate.

Molecular Properties

Compound Name(4-nitrosoanilino) benzoate
PubChem CID2304812
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name(4-nitrosoanilino) benzoate
SMILESO=Nc1ccc(NOC(=O)c2ccccc2)cc1
InChIInChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)18-15-12-8-6-11(14-17)7-9-12/h1-9,15H
InChIKeyJDYAFHQNENWHAB-UHFFFAOYSA-N
XLogP3.27
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrosoanilino) benzoate?
The IUPAC name of (4-nitrosoanilino) benzoate (CID 2304812) is (4-nitrosoanilino) benzoate.
What is the SMILES notation for (4-nitrosoanilino) benzoate?
The canonical SMILES for (4-nitrosoanilino) benzoate is O=Nc1ccc(NOC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-nitrosoanilino) benzoate?
The InChIKey is JDYAFHQNENWHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)18-15-12-8-6-11(14-17)7-9-12/h1-9,15H.
What are the key properties of (4-nitrosoanilino) benzoate?
(4-nitrosoanilino) benzoate has a molecular weight of 242.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrosoanilino) benzoate is sourced from PubChem (CID 2304812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).