4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid

C15H17NO3 — CID 647660

IUPAC4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid
SMILESCC1(C)CC(=O)C/C(=N\c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H17NO3/c1-15(2)8-12(7-13(17)9-15)16-11-5-3-10(4-6-11)14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)/b16-12+
InChIKeyMBSZERUOZLOTSH-FOWTUZBSSA-N
MW259.31 g/mol
LogP3.24
Rot. Bonds2

About 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid

4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid (PubChem CID 647660) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid
PubChem CID647660
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid
SMILESCC1(C)CC(=O)C/C(=N\c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H17NO3/c1-15(2)8-12(7-13(17)9-15)16-11-5-3-10(4-6-11)14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)/b16-12+
InChIKeyMBSZERUOZLOTSH-FOWTUZBSSA-N
XLogP3.24
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid?
The IUPAC name of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid (CID 647660) is 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid.
What is the SMILES notation for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid?
The canonical SMILES for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid is CC1(C)CC(=O)C/C(=N\c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid?
The InChIKey is MBSZERUOZLOTSH-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)8-12(7-13(17)9-15)16-11-5-3-10(4-6-11)14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)/b16-12+.
What are the key properties of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid?
4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid is sourced from PubChem (CID 647660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).