4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid

C13H13BrN2O3 — CID 114880244

IUPAC4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
SMILESCN(c1cccc(Br)c1C#N)C1COCC1C(=O)O
InChIInChI=1S/C13H13BrN2O3/c1-16(12-7-19-6-9(12)13(17)18)11-4-2-3-10(14)8(11)5-15/h2-4,9,12H,6-7H2,1H3,(H,17,18)
InChIKeyCBVCKAGFKKMLIV-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.86
Rot. Bonds3

About 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid

4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid (PubChem CID 114880244) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
PubChem CID114880244
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
SMILESCN(c1cccc(Br)c1C#N)C1COCC1C(=O)O
InChIInChI=1S/C13H13BrN2O3/c1-16(12-7-19-6-9(12)13(17)18)11-4-2-3-10(14)8(11)5-15/h2-4,9,12H,6-7H2,1H3,(H,17,18)
InChIKeyCBVCKAGFKKMLIV-UHFFFAOYSA-N
XLogP1.86
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-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-(3-chloro-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
CID 66235164
4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid
CID 114880243
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid
CID 117042642
4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 66238193
2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid
CID 114880173
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237001
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107949307
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid (CID 114880244) is 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid is CN(c1cccc(Br)c1C#N)C1COCC1C(=O)O.
What is the InChIKey of 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid?
The InChIKey is CBVCKAGFKKMLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-16(12-7-19-6-9(12)13(17)18)11-4-2-3-10(14)8(11)5-15/h2-4,9,12H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid?
4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid has a molecular weight of 325.16 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 114880244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).