1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid

C15H18INO3 — CID 61294307

IUPAC1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C15H18INO3/c1-10-4-2-3-9-15(10,14(19)20)17-13(18)11-5-7-12(16)8-6-11/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyPHILNRVAANACSC-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.05
Rot. Bonds3

About 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid

1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 61294307) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID61294307
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Name1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C15H18INO3/c1-10-4-2-3-9-15(10,14(19)20)17-13(18)11-5-7-12(16)8-6-11/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyPHILNRVAANACSC-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 61294307) is 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(NC(=O)c1ccc(I)cc1)C(=O)O.
What is the InChIKey of 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is PHILNRVAANACSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-10-4-2-3-9-15(10,14(19)20)17-13(18)11-5-7-12(16)8-6-11/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 387.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61294307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).