3-(4-methoxyphenyl)propanenitrile

C10H11NO — CID 519953

IUPAC3-(4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(CCC#N)cc1
InChIInChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
InChIKeyORAXBZFDDWPRRD-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.15
Rot. Bonds3

About 3-(4-methoxyphenyl)propanenitrile

3-(4-methoxyphenyl)propanenitrile (PubChem CID 519953) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)propanenitrile
PubChem CID519953
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-(4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(CCC#N)cc1
InChIInChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
InChIKeyORAXBZFDDWPRRD-UHFFFAOYSA-N
XLogP2.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)propanenitrile?
The IUPAC name of 3-(4-methoxyphenyl)propanenitrile (CID 519953) is 3-(4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)propanenitrile is COc1ccc(CCC#N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)propanenitrile?
The InChIKey is ORAXBZFDDWPRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)propanenitrile?
3-(4-methoxyphenyl)propanenitrile has a molecular weight of 161.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 519953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).