3-[4-(cyanomethyl)phenyl]propanenitrile

C11H10N2 — CID 55267944

IUPAC3-[4-(cyanomethyl)phenyl]propanenitrile
SMILESN#CCCc1ccc(CC#N)cc1
InChIInChI=1S/C11H10N2/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h3-6H,1-2,7H2
InChIKeyIHCOLTXRMSROAI-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.21
Rot. Bonds3

About 3-[4-(cyanomethyl)phenyl]propanenitrile

3-[4-(cyanomethyl)phenyl]propanenitrile (PubChem CID 55267944) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(cyanomethyl)phenyl]propanenitrile
PubChem CID55267944
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name3-[4-(cyanomethyl)phenyl]propanenitrile
SMILESN#CCCc1ccc(CC#N)cc1
InChIInChI=1S/C11H10N2/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h3-6H,1-2,7H2
InChIKeyIHCOLTXRMSROAI-UHFFFAOYSA-N
XLogP2.21
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-hydroxyethyl)phenyl]acetonitrile
CID 22337092
3-[4-(hydroxymethyl)phenyl]propanenitrile
CID 84764367
3-[4-(difluoromethyl)phenyl]propanenitrile
CID 118813073
3-[4-(methylamino)phenyl]propanenitrile
CID 131609769
2-(4-hydroxyphenyl)acetonitrile
CID 26548
4-(2-cyanoethyl)benzoic acid
CID 19879196
3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
CID 19789029
4-(2-cyanoethyl)benzenesulfonyl fluoride
CID 165452862
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 53434468
3-[4-(1,1-difluoroethyl)phenyl]propanenitrile
CID 116991828
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)phenyl]propanenitrile?
The IUPAC name of 3-[4-(cyanomethyl)phenyl]propanenitrile (CID 55267944) is 3-[4-(cyanomethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-(cyanomethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[4-(cyanomethyl)phenyl]propanenitrile is N#CCCc1ccc(CC#N)cc1.
What is the InChIKey of 3-[4-(cyanomethyl)phenyl]propanenitrile?
The InChIKey is IHCOLTXRMSROAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h3-6H,1-2,7H2.
What are the key properties of 3-[4-(cyanomethyl)phenyl]propanenitrile?
3-[4-(cyanomethyl)phenyl]propanenitrile has a molecular weight of 170.21 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)phenyl]propanenitrile is sourced from PubChem (CID 55267944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).