2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile

C13H15NO2 — CID 83689906

IUPAC2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)C2CC2)c1OC
InChIInChI=1S/C13H15NO2/c1-15-12-5-3-4-10(13(12)16-2)11(8-14)9-6-7-9/h3-5,9,11H,6-7H2,1-2H3
InChIKeyQDBKKSJVNIIXCB-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.72
Rot. Bonds4

About 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile

2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile (PubChem CID 83689906) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile
PubChem CID83689906
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)C2CC2)c1OC
InChIInChI=1S/C13H15NO2/c1-15-12-5-3-4-10(13(12)16-2)11(8-14)9-6-7-9/h3-5,9,11H,6-7H2,1-2H3
InChIKeyQDBKKSJVNIIXCB-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile (CID 83689906) is 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile is COc1cccc(C(C#N)C2CC2)c1OC.
What is the InChIKey of 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile?
The InChIKey is QDBKKSJVNIIXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-15-12-5-3-4-10(13(12)16-2)11(8-14)9-6-7-9/h3-5,9,11H,6-7H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile?
2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 83689906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).