3-[(Z)-3-methylbut-1-enyl]benzonitrile

C12H13N — CID 13297012

IUPAC3-[(Z)-3-methylbut-1-enyl]benzonitrile
SMILESCC(C)/C=C\c1cccc(C#N)c1
InChIInChI=1S/C12H13N/c1-10(2)6-7-11-4-3-5-12(8-11)9-13/h3-8,10H,1-2H3/b7-6-
InChIKeyZMGICGALHJGWTQ-SREVYHEPSA-N
MW171.24 g/mol
LogP3.23
Rot. Bonds2

About 3-[(Z)-3-methylbut-1-enyl]benzonitrile

3-[(Z)-3-methylbut-1-enyl]benzonitrile (PubChem CID 13297012) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[(Z)-3-methylbut-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-3-methylbut-1-enyl]benzonitrile
PubChem CID13297012
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-[(Z)-3-methylbut-1-enyl]benzonitrile
SMILESCC(C)/C=C\c1cccc(C#N)c1
InChIInChI=1S/C12H13N/c1-10(2)6-7-11-4-3-5-12(8-11)9-13/h3-8,10H,1-2H3/b7-6-
InChIKeyZMGICGALHJGWTQ-SREVYHEPSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
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(Z)-3-(3-cyanophenyl)prop-2-enoate
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(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
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3-deuteriocarbonylbenzonitrile
CID 11062427
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CID 5324892
3-[(E)-2-pyridin-2-ylethenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-methylbut-1-enyl]benzonitrile?
The IUPAC name of 3-[(Z)-3-methylbut-1-enyl]benzonitrile (CID 13297012) is 3-[(Z)-3-methylbut-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-3-methylbut-1-enyl]benzonitrile?
The canonical SMILES for 3-[(Z)-3-methylbut-1-enyl]benzonitrile is CC(C)/C=C\c1cccc(C#N)c1.
What is the InChIKey of 3-[(Z)-3-methylbut-1-enyl]benzonitrile?
The InChIKey is ZMGICGALHJGWTQ-SREVYHEPSA-N. The full InChI is InChI=1S/C12H13N/c1-10(2)6-7-11-4-3-5-12(8-11)9-13/h3-8,10H,1-2H3/b7-6-.
What are the key properties of 3-[(Z)-3-methylbut-1-enyl]benzonitrile?
3-[(Z)-3-methylbut-1-enyl]benzonitrile has a molecular weight of 171.24 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-methylbut-1-enyl]benzonitrile is sourced from PubChem (CID 13297012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).