3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C15H18BrNO3 — CID 107577284

IUPAC3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Br)cc(NC(=O)C2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18BrNO3/c1-9-5-12(16)8-13(6-9)17-14(18)10-3-2-4-11(7-10)15(19)20/h5-6,8,10-11H,2-4,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyCHTJMMYTAGHIKV-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.59
Rot. Bonds3

About 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 107577284) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID107577284
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Br)cc(NC(=O)C2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18BrNO3/c1-9-5-12(16)8-13(6-9)17-14(18)10-3-2-4-11(7-10)15(19)20/h5-6,8,10-11H,2-4,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyCHTJMMYTAGHIKV-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

3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107577238
N-(3-bromo-5-methylphenyl)cyclopentanecarboxamide
CID 110604732
3-[(3-bromo-5-methoxyphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551077
3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788349
3-[(3,5-difluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783799
3-amino-N-(3,5-dimethylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119673929
1-acetyl-N-(3-bromo-5-methylphenyl)piperidine-4-carboxamide
CID 110671730
N-(3-bromo-5-fluorophenyl)cyclobutanecarboxamide
CID 124505704
3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120551532
3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81288944
3-[(4-carbamoyl-3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120549960
N-(3-bromo-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 104938731

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 107577284) is 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1cc(Br)cc(NC(=O)C2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CHTJMMYTAGHIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-9-5-12(16)8-13(6-9)17-14(18)10-3-2-4-11(7-10)15(19)20/h5-6,8,10-11H,2-4,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(3-bromo-5-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-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107577284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).