3-ethenyl-5-propylbenzonitrile

C12H13N — CID 118269747

IUPAC3-ethenyl-5-propylbenzonitrile
SMILESC=Cc1cc(C#N)cc(CCC)c1
InChIInChI=1S/C12H13N/c1-3-5-11-6-10(4-2)7-12(8-11)9-13/h4,6-8H,2-3,5H2,1H3
InChIKeyVBHFZXRMYKDCMV-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.15
Rot. Bonds3

About 3-ethenyl-5-propylbenzonitrile

3-ethenyl-5-propylbenzonitrile (PubChem CID 118269747) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-ethenyl-5-propylbenzonitrile.

Molecular Properties

Compound Name3-ethenyl-5-propylbenzonitrile
PubChem CID118269747
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-ethenyl-5-propylbenzonitrile
SMILESC=Cc1cc(C#N)cc(CCC)c1
InChIInChI=1S/C12H13N/c1-3-5-11-6-10(4-2)7-12(8-11)9-13/h4,6-8H,2-3,5H2,1H3
InChIKeyVBHFZXRMYKDCMV-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethenyl-3-fluoro-5-propylbenzene
CID 118269346
3-methylbut-1-ene;3-propylbenzonitrile
CID 164902179
3-propylbenzonitrile
CID 18415311
ethene;3-methyl-5-prop-2-enylbenzonitrile
CID 142401285
1-ethenyl-3-(3-propylphenyl)benzene
CID 90994074
3-(2-hydroxyethyl)-5-methylbenzonitrile
CID 70065203
1-methyl-3-propylbenzene;prop-2-enenitrile
CID 144542987
(3-ethenyl-5-tripropylsilyloxyphenoxy)-tripropylsilane
CID 139950121
4-(4-propylphenoxy)benzonitrile
CID 20986267
1,3-bis(ethenyl)-5-(5-methylhexyl)benzene
CID 159340310
3-chloro-5-ethylbenzonitrile
CID 89040828
1-chloro-3-ethenyl-5-ethylbenzene
CID 171067691

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-propylbenzonitrile?
The IUPAC name of 3-ethenyl-5-propylbenzonitrile (CID 118269747) is 3-ethenyl-5-propylbenzonitrile.
What is the SMILES notation for 3-ethenyl-5-propylbenzonitrile?
The canonical SMILES for 3-ethenyl-5-propylbenzonitrile is C=Cc1cc(C#N)cc(CCC)c1.
What is the InChIKey of 3-ethenyl-5-propylbenzonitrile?
The InChIKey is VBHFZXRMYKDCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-3-5-11-6-10(4-2)7-12(8-11)9-13/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 3-ethenyl-5-propylbenzonitrile?
3-ethenyl-5-propylbenzonitrile has a molecular weight of 171.24 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-propylbenzonitrile is sourced from PubChem (CID 118269747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).