2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

C15H17BrClNO3 — CID 83210681

IUPAC2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H17BrClNO3/c1-15(14(20)21)7-3-2-4-12(15)18-13(19)9-5-6-10(16)11(17)8-9/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyYNRSUIDFJLWJDU-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.87
Rot. Bonds3

About 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83210681) has the molecular formula C15H17BrClNO3 and a molecular weight of 374.66 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83210681
Molecular FormulaC15H17BrClNO3
Molecular Weight374.66 g/mol
Exact Mass373.01
IUPAC Name2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H17BrClNO3/c1-15(14(20)21)7-3-2-4-12(15)18-13(19)9-5-6-10(16)11(17)8-9/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyYNRSUIDFJLWJDU-UHFFFAOYSA-N
XLogP3.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-amino-3-bromobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82763308
2-[(3,4-difluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211631
2-[(2-bromo-5-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211629
2-[(4-amino-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209773
4-bromo-3-chloro-N-(4,4-dimethylcyclohexyl)benzamide
CID 81308376
2-[(2-chloro-4-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 106860690
2-[(3-bromo-4-chlorophenyl)carbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82765860
4-bromo-3-chloro-N-cyclohexylbenzamide
CID 81295345
2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 106851180
2-[(6-chloropyridine-3-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760527
2-[(4-iodobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82759798
2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83210673

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83210681) is 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is YNRSUIDFJLWJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO3/c1-15(14(20)21)7-3-2-4-12(15)18-13(19)9-5-6-10(16)11(17)8-9/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 374.66 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83210681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).