5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid

C15H17NO4 — CID 802540

IUPAC5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid
SMILESCC1(C)CC(=O)C=C(Nc2ccc(O)c(C(=O)O)c2)C1
InChIInChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-13(18)12(6-9)14(19)20/h3-6,16,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyTURHQPZCTBDNOI-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.78
Rot. Bonds3

About 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid

5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid (PubChem CID 802540) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid
PubChem CID802540
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid
SMILESCC1(C)CC(=O)C=C(Nc2ccc(O)c(C(=O)O)c2)C1
InChIInChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-13(18)12(6-9)14(19)20/h3-6,16,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyTURHQPZCTBDNOI-UHFFFAOYSA-N
XLogP2.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic 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

5-Aminosalicylic Acid
CID 4075
Osalmid
CID 4602
N-Acetyl-5-Aminosalicylic Acid
CID 65512
Lavendustin C
CID 3896
Lavendustin B
CID 3895
2-Acetyl-4-butyramidophenol
CID 736331
Mesalamine Hydrochloride
CID 201587
Crisdesalazine
CID 16042343
Methyl 5-amino-2-hydroxybenzoate
CID 135127
5-((p-Aminophenyl)azo)salicylic acid
CID 66862
5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-benzoic acid methyl ester
CID 10085557
2-Hydroxy-5-((2-hydroxybenzyl)amino)benzoic acid
CID 10106602

Frequently Asked Questions

What is the IUPAC name of 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid (CID 802540) is 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid is CC1(C)CC(=O)C=C(Nc2ccc(O)c(C(=O)O)c2)C1.
What is the InChIKey of 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid?
The InChIKey is TURHQPZCTBDNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-13(18)12(6-9)14(19)20/h3-6,16,18H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid?
5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 802540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).