3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile

C10H8ClNO2 — CID 124560312

IUPAC3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
SMILESCOc1c(C#N)ccc([C@@H]2CO2)c1Cl
InChIInChI=1S/C10H8ClNO2/c1-13-10-6(4-12)2-3-7(9(10)11)8-5-14-8/h2-3,8H,5H2,1H3/t8-/m0/s1
InChIKeyYVQCIQLUAKOUEH-QMMMGPOBSA-N
MW209.63 g/mol
LogP2.29
Rot. Bonds2

About 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile

3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile (PubChem CID 124560312) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
PubChem CID124560312
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
SMILESCOc1c(C#N)ccc([C@@H]2CO2)c1Cl
InChIInChI=1S/C10H8ClNO2/c1-13-10-6(4-12)2-3-7(9(10)11)8-5-14-8/h2-3,8H,5H2,1H3/t8-/m0/s1
InChIKeyYVQCIQLUAKOUEH-QMMMGPOBSA-N
XLogP2.29
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile 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

3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile
CID 141283898
2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560285
5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560287
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
3-chloro-2-methoxybenzonitrile
CID 82652815
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
4-bromo-2-chloro-3-methoxybenzonitrile
CID 130064387
3-chloro-2,5-dimethoxy-4-methylbenzonitrile
CID 117302242
2-(5-chloro-2-methoxy-3-methylphenyl)oxirane
CID 82282158
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile (CID 124560312) is 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile is COc1c(C#N)ccc([C@@H]2CO2)c1Cl.
What is the InChIKey of 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile?
The InChIKey is YVQCIQLUAKOUEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-13-10-6(4-12)2-3-7(9(10)11)8-5-14-8/h2-3,8H,5H2,1H3/t8-/m0/s1.
What are the key properties of 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile?
3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile has a molecular weight of 209.63 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile is sourced from PubChem (CID 124560312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).