3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C15H18BrNO3 — CID 103953226

IUPAC3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Br)cccc1NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C15H18BrNO3/c1-9-12(16)6-3-7-13(9)17-14(18)10-4-2-5-11(8-10)15(19)20/h3,6-7,10-11H,2,4-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyZHVCVNCYIYLKPF-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.59
Rot. Bonds3

About 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 103953226) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID103953226
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Br)cccc1NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C15H18BrNO3/c1-9-12(16)6-3-7-13(9)17-14(18)10-4-2-5-11(8-10)15(19)20/h3,6-7,10-11H,2,4-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyZHVCVNCYIYLKPF-UHFFFAOYSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120
2-[(3-bromo-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 103925937
5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102732434
N-(3-bromo-2-methylphenyl)pyrrolidine-3-carboxamide
CID 103808589
cis-(1S,3R)-3-[(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 91900837
3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107577238
3-[(3-bromo-2-chlorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 167961705
(2S)-N-(3-bromo-2-methylphenyl)pyrrolidine-2-carboxamide
CID 103794811
3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81288944
3-amino-N-(3-chloro-2-methylphenyl)cyclohexane-1-carboxamide
CID 55146162
3-[(4-bromo-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788537
3-[(5-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782434

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 103953226) is 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1c(Br)cccc1NC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZHVCVNCYIYLKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-9-12(16)6-3-7-13(9)17-14(18)10-4-2-5-11(8-10)15(19)20/h3,6-7,10-11H,2,4-5,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103953226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).