2-(4-ethenylphenyl)butanenitrile

C12H13N — CID 19430002

IUPAC2-(4-ethenylphenyl)butanenitrile
SMILESC=Cc1ccc(C(C#N)CC)cc1
InChIInChI=1S/C12H13N/c1-3-10-5-7-12(8-6-10)11(4-2)9-13/h3,5-8,11H,1,4H2,2H3
InChIKeyAXBQIOZBUPWXOB-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.35
Rot. Bonds3

About 2-(4-ethenylphenyl)butanenitrile

2-(4-ethenylphenyl)butanenitrile (PubChem CID 19430002) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)butanenitrile.

Molecular Properties

Compound Name2-(4-ethenylphenyl)butanenitrile
PubChem CID19430002
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2-(4-ethenylphenyl)butanenitrile
SMILESC=Cc1ccc(C(C#N)CC)cc1
InChIInChI=1S/C12H13N/c1-3-10-5-7-12(8-6-10)11(4-2)9-13/h3,5-8,11H,1,4H2,2H3
InChIKeyAXBQIOZBUPWXOB-UHFFFAOYSA-N
XLogP3.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
1-(4-ethenylphenyl)propan-1-ol
CID 57179237
ethane;2-phenylbutanenitrile
CID 91343198
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
1-ethenyl-4-propan-2-ylbenzene;1-ethyl-4-methylbenzene;hydrate
CID 142132949
2-(1H-pyrrol-3-yl)butanenitrile
CID 116834273
ethane;1-ethenyl-4-pentan-2-ylbenzene
CID 178004325
(1R,2R)-1,2-bis(4-ethenylphenyl)ethane-1,2-diol
CID 11747528
(2S)-2-(4-fluorophenyl)pent-4-enenitrile
CID 101191860
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)butanenitrile?
The IUPAC name of 2-(4-ethenylphenyl)butanenitrile (CID 19430002) is 2-(4-ethenylphenyl)butanenitrile.
What is the SMILES notation for 2-(4-ethenylphenyl)butanenitrile?
The canonical SMILES for 2-(4-ethenylphenyl)butanenitrile is C=Cc1ccc(C(C#N)CC)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)butanenitrile?
The InChIKey is AXBQIOZBUPWXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-3-10-5-7-12(8-6-10)11(4-2)9-13/h3,5-8,11H,1,4H2,2H3.
What are the key properties of 2-(4-ethenylphenyl)butanenitrile?
2-(4-ethenylphenyl)butanenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)butanenitrile is sourced from PubChem (CID 19430002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).