3-(4-aminobenzenecarboximidoyl)benzoic acid

C14H12N2O2 — CID 174991264

IUPAC3-(4-aminobenzenecarboximidoyl)benzoic acid
SMILES[H]/N=C(\c1ccc(N)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12N2O2/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h1-8,16H,15H2,(H,17,18)/b16-13+
InChIKeyLMRRUDYHCBXJMJ-DTQAZKPQSA-N
MW240.26 g/mol
LogP2.38
Rot. Bonds3

About 3-(4-aminobenzenecarboximidoyl)benzoic acid

3-(4-aminobenzenecarboximidoyl)benzoic acid (PubChem CID 174991264) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(4-aminobenzenecarboximidoyl)benzoic acid.

Molecular Properties

Compound Name3-(4-aminobenzenecarboximidoyl)benzoic acid
PubChem CID174991264
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name3-(4-aminobenzenecarboximidoyl)benzoic acid
SMILES[H]/N=C(\c1ccc(N)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12N2O2/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h1-8,16H,15H2,(H,17,18)/b16-13+
InChIKeyLMRRUDYHCBXJMJ-DTQAZKPQSA-N
XLogP2.38
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-aminobenzoic acid;azane
CID 159954068
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
3-(3-phenylbenzenecarboximidoyl)aniline
CID 145441675
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-(3-aminobenzoyl)benzoic acid
CID 18974175

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobenzenecarboximidoyl)benzoic acid?
The IUPAC name of 3-(4-aminobenzenecarboximidoyl)benzoic acid (CID 174991264) is 3-(4-aminobenzenecarboximidoyl)benzoic acid.
What is the SMILES notation for 3-(4-aminobenzenecarboximidoyl)benzoic acid?
The canonical SMILES for 3-(4-aminobenzenecarboximidoyl)benzoic acid is [H]/N=C(\c1ccc(N)cc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-aminobenzenecarboximidoyl)benzoic acid?
The InChIKey is LMRRUDYHCBXJMJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h1-8,16H,15H2,(H,17,18)/b16-13+.
What are the key properties of 3-(4-aminobenzenecarboximidoyl)benzoic acid?
3-(4-aminobenzenecarboximidoyl)benzoic acid has a molecular weight of 240.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobenzenecarboximidoyl)benzoic acid is sourced from PubChem (CID 174991264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).