2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H14BrCl2NO3 — CID 104576281

IUPAC2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H14BrCl2NO3/c15-9-5-6-10(12(17)11(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKeyCUIXOJTXTKJELK-UHFFFAOYSA-N
MW395.08 g/mol
LogP4.59
Rot. Bonds3

About 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 104576281) has the molecular formula C14H14BrCl2NO3 and a molecular weight of 395.08 g/mol. Its IUPAC name is 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID104576281
Molecular FormulaC14H14BrCl2NO3
Molecular Weight395.08 g/mol
Exact Mass392.95
IUPAC Name2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H14BrCl2NO3/c15-9-5-6-10(12(17)11(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKeyCUIXOJTXTKJELK-UHFFFAOYSA-N
XLogP4.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.08
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-N-(4-bromo-2,3-dichlorophenyl)cyclopentane-1-carboxamide
CID 107790344
2-[(2,3-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977750
N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 107790239
trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 786077
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093284
2-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 60942132
2-[(4-bromo-3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 65436092
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114002064
2-[(2-aminophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61403717
2-[(2-hydroxy-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 22688939

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 104576281) is 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CUIXOJTXTKJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NO3/c15-9-5-6-10(12(17)11(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h5-8H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 395.08 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104576281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).