3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid

C11H12O5 — CID 4076414

IUPAC3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
SMILESCOc1cccc(C2OC2C(=O)O)c1OC
InChIInChI=1S/C11H12O5/c1-14-7-5-3-4-6(8(7)15-2)9-10(16-9)11(12)13/h3-5,9-10H,1-2H3,(H,12,13)
InChIKeyIQSMAZGCLQABEP-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.23
Rot. Bonds4

About 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid

3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid (PubChem CID 4076414) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
PubChem CID4076414
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
SMILESCOc1cccc(C2OC2C(=O)O)c1OC
InChIInChI=1S/C11H12O5/c1-14-7-5-3-4-6(8(7)15-2)9-10(16-9)11(12)13/h3-5,9-10H,1-2H3,(H,12,13)
InChIKeyIQSMAZGCLQABEP-UHFFFAOYSA-N
XLogP1.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(2,3-dimethoxyphenyl)oxirane-2-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

(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034788
2-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)oxirane
CID 101113332
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 56972004
prop-2-enoyl chloride;1,2,3-trimethoxybenzene
CID 175437840
1-cyclopropyl-2,3-dimethoxybenzene
CID 22923325
(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
CID 95212337
phenol;1,2,3-trimethoxybenzene
CID 174871155
trans-(1R,2R)-2-[2-(2,3-dimethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 166242383
3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione
CID 5225835
(2S,3R)-N,N-diethyl-3-(2-methoxyphenyl)oxirane-2-carboxamide
CID 56601477
ethyl 5-(2,3-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66205916

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid (CID 4076414) is 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid is COc1cccc(C2OC2C(=O)O)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid?
The InChIKey is IQSMAZGCLQABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-14-7-5-3-4-6(8(7)15-2)9-10(16-9)11(12)13/h3-5,9-10H,1-2H3,(H,12,13).
What are the key properties of 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid?
3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 4076414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).