2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile

C11H11NO2 — CID 124560285

IUPAC2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile
SMILESCOc1cc([C@@H]2CO2)c(C)cc1C#N
InChIInChI=1S/C11H11NO2/c1-7-3-8(5-12)10(13-2)4-9(7)11-6-14-11/h3-4,11H,6H2,1-2H3/t11-/m0/s1
InChIKeyRSRODKIMIBRSCP-NSHDSACASA-N
MW189.21 g/mol
LogP1.95
Rot. Bonds2

About 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile

2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile (PubChem CID 124560285) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile
PubChem CID124560285
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile
SMILESCOc1cc([C@@H]2CO2)c(C)cc1C#N
InChIInChI=1S/C11H11NO2/c1-7-3-8(5-12)10(13-2)4-9(7)11-6-14-11/h3-4,11H,6H2,1-2H3/t11-/m0/s1
InChIKeyRSRODKIMIBRSCP-NSHDSACASA-N
XLogP1.95
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560287
2-(4-methoxy-2,5-dimethylphenyl)oxirane
CID 82074963
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560312
3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile
CID 141283898
4-cyano-5-methoxy-2-methylbenzamide
CID 171031371
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
7-methoxy-4-methyl-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole-6-carbonitrile
CID 67202490
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
2-(5-chloro-2-methoxyphenyl)oxirane
CID 82075180

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile?
The IUPAC name of 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile (CID 124560285) is 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile?
The canonical SMILES for 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile is COc1cc([C@@H]2CO2)c(C)cc1C#N.
What is the InChIKey of 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile?
The InChIKey is RSRODKIMIBRSCP-NSHDSACASA-N. The full InChI is InChI=1S/C11H11NO2/c1-7-3-8(5-12)10(13-2)4-9(7)11-6-14-11/h3-4,11H,6H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile?
2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile is sourced from PubChem (CID 124560285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).