1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile

C14H17NO2 — CID 116842265

IUPAC1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CC2(C)C)cc1OC
InChIInChI=1S/C14H17NO2/c1-13(2)8-14(13,9-15)10-5-6-11(16-3)12(7-10)17-4/h5-7H,8H2,1-4H3
InChIKeyAMXNFVADEPTFGR-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.90
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile

1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 116842265) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID116842265
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CC2(C)C)cc1OC
InChIInChI=1S/C14H17NO2/c1-13(2)8-14(13,9-15)10-5-6-11(16-3)12(7-10)17-4/h5-7H,8H2,1-4H3
InChIKeyAMXNFVADEPTFGR-UHFFFAOYSA-N
XLogP2.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 82382874
2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
CID 13227702
2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
CID 12827590
7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
CID 10041984
1-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842284
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842398
2-(3,4-dimethoxyphenyl)-2-methylcyclopropan-1-amine
CID 62387494
4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride
CID 14392041

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile (CID 116842265) is 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile is COc1ccc(C2(C#N)CC2(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is AMXNFVADEPTFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2)8-14(13,9-15)10-5-6-11(16-3)12(7-10)17-4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 231.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116842265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).