4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid

C15H15NO5 — CID 2883124

IUPAC4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C15H15NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyUCJZOPGTBSDHOE-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.99
Rot. Bonds4

About 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid

4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid (PubChem CID 2883124) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
PubChem CID2883124
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C15H15NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyUCJZOPGTBSDHOE-UHFFFAOYSA-N
XLogP1.99
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873840
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080158
6-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950216
(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 52506416
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873838

Frequently Asked Questions

What is the IUPAC name of 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid (CID 2883124) is 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid?
The InChIKey is UCJZOPGTBSDHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid?
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 2883124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).