3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H20BrNO3 — CID 107577238

IUPAC3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)C2CCCC(C(=O)O)C2)cc(C)c1Br
InChIInChI=1S/C16H20BrNO3/c1-9-6-13(7-10(2)14(9)17)18-15(19)11-4-3-5-12(8-11)16(20)21/h6-7,11-12H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIMPDBDCWBLCDQL-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.90
Rot. Bonds3

About 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 107577238) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID107577238
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)C2CCCC(C(=O)O)C2)cc(C)c1Br
InChIInChI=1S/C16H20BrNO3/c1-9-6-13(7-10(2)14(9)17)18-15(19)11-4-3-5-12(8-11)16(20)21/h6-7,11-12H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIMPDBDCWBLCDQL-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107577284
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107571596
3-[(3,5-difluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783799
3-[(4-carbamoyl-3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120549960
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788349
3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120551532
3-[(5-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782434
3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103953226
3-[(3-bromo-5-methoxyphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551077
N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide
CID 103582040
3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782962

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 107577238) is 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1cc(NC(=O)C2CCCC(C(=O)O)C2)cc(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IMPDBDCWBLCDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-9-6-13(7-10(2)14(9)17)18-15(19)11-4-3-5-12(8-11)16(20)21/h6-7,11-12H,3-5,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107577238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).