2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

C15H18INO4 — CID 107731451

IUPAC2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1cc(I)ccc1O
InChIInChI=1S/C15H18INO4/c1-15(14(20)21)7-3-2-4-12(15)17-13(19)10-8-9(16)5-6-11(10)18/h5-6,8,12,18H,2-4,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyPBLXJYLXKDZNNF-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.76
Rot. Bonds3

About 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 107731451) has the molecular formula C15H18INO4 and a molecular weight of 403.22 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID107731451
Molecular FormulaC15H18INO4
Molecular Weight403.22 g/mol
Exact Mass403.03
IUPAC Name2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1cc(I)ccc1O
InChIInChI=1S/C15H18INO4/c1-15(14(20)21)7-3-2-4-12(15)17-13(19)10-8-9(16)5-6-11(10)18/h5-6,8,12,18H,2-4,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyPBLXJYLXKDZNNF-UHFFFAOYSA-N
XLogP2.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 107731451) is 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)c1cc(I)ccc1O.
What is the InChIKey of 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PBLXJYLXKDZNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO4/c1-15(14(20)21)7-3-2-4-12(15)17-13(19)10-8-9(16)5-6-11(10)18/h5-6,8,12,18H,2-4,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 403.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107731451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).