1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid

C12H13BrN2O3 — CID 114901144

IUPAC1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
SMILESNC(=O)c1ccc(Br)cc1NC1(C(=O)O)CCC1
InChIInChI=1S/C12H13BrN2O3/c13-7-2-3-8(10(14)16)9(6-7)15-12(11(17)18)4-1-5-12/h2-3,6,15H,1,4-5H2,(H2,14,16)(H,17,18)
InChIKeyXMIKNEPJYZCHPR-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.97
Rot. Bonds4

About 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid

1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid (PubChem CID 114901144) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
PubChem CID114901144
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
SMILESNC(=O)c1ccc(Br)cc1NC1(C(=O)O)CCC1
InChIInChI=1S/C12H13BrN2O3/c13-7-2-3-8(10(14)16)9(6-7)15-12(11(17)18)4-1-5-12/h2-3,6,15H,1,4-5H2,(H2,14,16)(H,17,18)
InChIKeyXMIKNEPJYZCHPR-UHFFFAOYSA-N
XLogP1.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-2-carbamoylanilino)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

1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid
CID 63082238
1-(2-carbamoyl-5-methylanilino)cyclohexane-1-carboxylic acid
CID 62307058
1-(2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 61291221
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 107285468
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid
CID 81165128
1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890256
1-(2-bromoanilino)cyclobutane-1-carboxylic acid
CID 62389463
1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 62307229
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-[(2,5-dibromophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164987

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid (CID 114901144) is 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid is NC(=O)c1ccc(Br)cc1NC1(C(=O)O)CCC1.
What is the InChIKey of 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid?
The InChIKey is XMIKNEPJYZCHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-7-2-3-8(10(14)16)9(6-7)15-12(11(17)18)4-1-5-12/h2-3,6,15H,1,4-5H2,(H2,14,16)(H,17,18).
What are the key properties of 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid?
1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114901144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).