4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid

C15H17NO3 — CID 749385

IUPAC4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid
SMILESCC1(C)CC(=O)C=C(Nc2ccc(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/h3-7,16H,8-9H2,1-2H3,(H,18,19)
InChIKeyWNJHINAPRRROPW-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.07
Rot. Bonds3

About 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid

4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid (PubChem CID 749385) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid
PubChem CID749385
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid
SMILESCC1(C)CC(=O)C=C(Nc2ccc(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/h3-7,16H,8-9H2,1-2H3,(H,18,19)
InChIKeyWNJHINAPRRROPW-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid (CID 749385) is 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid is CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid?
The InChIKey is WNJHINAPRRROPW-UHFFFAOYSA-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/h3-7,16H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid?
4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid is sourced from PubChem (CID 749385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).