1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile

C13H15NO2 — CID 116989214

IUPAC1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCCOc1ccc(C2(C#N)CC2)cc1OC
InChIInChI=1S/C13H15NO2/c1-3-16-11-5-4-10(8-12(11)15-2)13(9-14)6-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJBGITCIQONKDQM-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.65
Rot. Bonds4

About 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile

1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile (PubChem CID 116989214) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
PubChem CID116989214
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCCOc1ccc(C2(C#N)CC2)cc1OC
InChIInChI=1S/C13H15NO2/c1-3-16-11-5-4-10(8-12(11)15-2)13(9-14)6-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJBGITCIQONKDQM-UHFFFAOYSA-N
XLogP2.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile
CID 84797826
[1-(4-ethoxy-3-methoxyphenyl)cyclopropyl]methanamine
CID 116989217
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
azane;1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-methylcyclohexane-1-carbonitrile
CID 70075700
3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile
CID 134397956
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
1-(3-fluoro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 142504266
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
CID 116873153
1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 140857950

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile (CID 116989214) is 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile is CCOc1ccc(C2(C#N)CC2)cc1OC.
What is the InChIKey of 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile?
The InChIKey is JBGITCIQONKDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-16-11-5-4-10(8-12(11)15-2)13(9-14)6-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile?
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116989214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).