3-[(3-nitrophenyl)methylideneamino]benzoic acid

C14H10N2O4 — CID 961392

IUPAC3-[(3-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10N2O4/c17-14(18)11-4-2-5-12(8-11)15-9-10-3-1-6-13(7-10)16(19)20/h1-9H,(H,17,18)/b15-9+
InChIKeyQPFNJHUNXFPQPU-OQLLNIDSSA-N
MW270.24 g/mol
LogP3.04
Rot. Bonds4

About 3-[(3-nitrophenyl)methylideneamino]benzoic acid

3-[(3-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 961392) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylideneamino]benzoic acid
PubChem CID961392
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name3-[(3-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10N2O4/c17-14(18)11-4-2-5-12(8-11)15-9-10-3-1-6-13(7-10)16(19)20/h1-9H,(H,17,18)/b15-9+
InChIKeyQPFNJHUNXFPQPU-OQLLNIDSSA-N
XLogP3.04
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-nitrophenyl)methylideneamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 690081
benzoic acid;3-nitrobenzaldehyde
CID 174639246
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
2-[(3-nitrophenyl)methylideneamino]propanoic acid
CID 122707222
4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione
CID 71392557
4-formylbenzoic acid;3-nitrobenzaldehyde
CID 87574324
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
CID 964852
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
benzamide;3-nitrobenzoic acid
CID 139144379

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(3-nitrophenyl)methylideneamino]benzoic acid (CID 961392) is 3-[(3-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(3-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(3-nitrophenyl)methylideneamino]benzoic acid is O=C(O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is QPFNJHUNXFPQPU-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-14(18)11-4-2-5-12(8-11)15-9-10-3-1-6-13(7-10)16(19)20/h1-9H,(H,17,18)/b15-9+.
What are the key properties of 3-[(3-nitrophenyl)methylideneamino]benzoic acid?
3-[(3-nitrophenyl)methylideneamino]benzoic acid has a molecular weight of 270.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 961392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).