2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile

C12H13NO — CID 115110930

IUPAC2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile
SMILESCOC1(c2ccccc2CC#N)CC1
InChIInChI=1S/C12H13NO/c1-14-12(7-8-12)11-5-3-2-4-10(11)6-9-13/h2-5H,6-8H2,1H3
InChIKeyZGAYXLPKERZBNL-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.39
Rot. Bonds3

About 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile

2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile (PubChem CID 115110930) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile
PubChem CID115110930
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile
SMILESCOC1(c2ccccc2CC#N)CC1
InChIInChI=1S/C12H13NO/c1-14-12(7-8-12)11-5-3-2-4-10(11)6-9-13/h2-5H,6-8H2,1H3
InChIKeyZGAYXLPKERZBNL-UHFFFAOYSA-N
XLogP2.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile (CID 115110930) is 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile is COC1(c2ccccc2CC#N)CC1.
What is the InChIKey of 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile?
The InChIKey is ZGAYXLPKERZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-14-12(7-8-12)11-5-3-2-4-10(11)6-9-13/h2-5H,6-8H2,1H3.
What are the key properties of 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile?
2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methoxycyclopropyl)phenyl]acetonitrile is sourced from PubChem (CID 115110930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).