2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

C13H13BrClNO3 — CID 120976837

IUPAC2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClNO3/c14-8-2-1-7(11(15)5-8)6-16-12(17)9-3-4-10(9)13(18)19/h1-2,5,9-10H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeySPHXUDMJGVERGY-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.83
Rot. Bonds4

About 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976837) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976837
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClNO3/c14-8-2-1-7(11(15)5-8)6-16-12(17)9-3-4-10(9)13(18)19/h1-2,5,9-10H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeySPHXUDMJGVERGY-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-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

4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 167752634
3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
CID 119753669
N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115598225
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
1-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119306102
2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977329
N-[(4-bromo-2-chlorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 47447532
1-[(4-bromo-2-chlorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110908184
N-[(4-bromo-2-chlorophenyl)methyl]morpholine-2-carboxamide;hydrochloride
CID 119753692
1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744992
cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 167806687

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120976837) is 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)NCc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is SPHXUDMJGVERGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-8-2-1-7(11(15)5-8)6-16-12(17)9-3-4-10(9)13(18)19/h1-2,5,9-10H,3-4,6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 346.61 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).