2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

C16H20BrNO3 — CID 83211032

IUPAC2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1c(Br)cccc1C(=O)NC1CCCCC1(C)C(=O)O
InChIInChI=1S/C16H20BrNO3/c1-10-11(6-5-7-12(10)17)14(19)18-13-8-3-4-9-16(13,2)15(20)21/h5-7,13H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLZUUWJDCKTYDHS-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.52
Rot. Bonds3

About 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83211032) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83211032
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1c(Br)cccc1C(=O)NC1CCCCC1(C)C(=O)O
InChIInChI=1S/C16H20BrNO3/c1-10-11(6-5-7-12(10)17)14(19)18-13-8-3-4-9-16(13,2)15(20)21/h5-7,13H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLZUUWJDCKTYDHS-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(2,2-dimethylcyclohexyl)-2-methylbenzamide
CID 79878594
2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83212180
2-[(2-bromo-5-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211629
2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 106851180
2-[(2-chloro-4-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 106860690
2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83210681
2-(1H-indole-4-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82765655
2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213832
2-[(2,4-dimethylbenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82759945
2-(furan-2-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214512
1-methyl-2-[(5-methylfuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 83214662
2-[(5-fluoro-2-hydroxybenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211407

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83211032) is 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is Cc1c(Br)cccc1C(=O)NC1CCCCC1(C)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is LZUUWJDCKTYDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-10-11(6-5-7-12(10)17)14(19)18-13-8-3-4-9-16(13,2)15(20)21/h5-7,13H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83211032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).