5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C12H11ClN2O4 — CID 107426572

IUPAC5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(NC(=O)C2CC(C(=O)O)=NO2)cc1Cl
InChIInChI=1S/C12H11ClN2O4/c1-6-2-3-7(4-8(6)13)14-11(16)10-5-9(12(17)18)15-19-10/h2-4,10H,5H2,1H3,(H,14,16)(H,17,18)
InChIKeySBMKQZKNSUOJSV-UHFFFAOYSA-N
MW282.68 g/mol
LogP1.82
Rot. Bonds3

About 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426572) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426572
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(NC(=O)C2CC(C(=O)O)=NO2)cc1Cl
InChIInChI=1S/C12H11ClN2O4/c1-6-2-3-7(4-8(6)13)14-11(16)10-5-9(12(17)18)15-19-10/h2-4,10H,5H2,1H3,(H,14,16)(H,17,18)
InChIKeySBMKQZKNSUOJSV-UHFFFAOYSA-N
XLogP1.82
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-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

5-[(3-chlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426682
5-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427428
N-(3-chloro-4-methylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495879
5-[(4-propoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427105
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 114222657
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427452
5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107792647
(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269766
5-[(2-bromo-6-chloro-4-fluorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107615328

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426572) is 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is Cc1ccc(NC(=O)C2CC(C(=O)O)=NO2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is SBMKQZKNSUOJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-6-2-3-7(4-8(6)13)14-11(16)10-5-9(12(17)18)15-19-10/h2-4,10H,5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 282.68 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).