benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine

C15H15NO3 — CID 87233344

IUPACbenzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine
SMILESC/C(=N\O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H9NO.C7H6O2/c1-7(9-10)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h2-6,10H,1H3;1-5H,(H,8,9)/b9-7+;
InChIKeyJYBBORHCBURGQR-BXTVWIJMSA-N
MW257.29 g/mol
LogP3.27
Rot. Bonds2

About benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine

benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine (PubChem CID 87233344) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine.

Molecular Properties

Compound Namebenzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine
PubChem CID87233344
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namebenzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine
SMILESC/C(=N\O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H9NO.C7H6O2/c1-7(9-10)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h2-6,10H,1H3;1-5H,(H,8,9)/b9-7+;
InChIKeyJYBBORHCBURGQR-BXTVWIJMSA-N
XLogP3.27
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine 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 benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine?
The IUPAC name of benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine (CID 87233344) is benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine.
What is the SMILES notation for benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine?
The canonical SMILES for benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine is C/C(=N\O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine?
The InChIKey is JYBBORHCBURGQR-BXTVWIJMSA-N. The full InChI is InChI=1S/C8H9NO.C7H6O2/c1-7(9-10)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h2-6,10H,1H3;1-5H,(H,8,9)/b9-7+;.
What are the key properties of benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine?
benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine has a molecular weight of 257.29 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(NE)-N-(1-phenylethylidene)hydroxylamine is sourced from PubChem (CID 87233344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).