3-but-1-enylbenzonitrile

C11H11N — CID 66844628

IUPAC3-but-1-enylbenzonitrile
SMILESCCC=Cc1cccc(C#N)c1
InChIInChI=1S/C11H11N/c1-2-3-5-10-6-4-7-11(8-10)9-12/h3-8H,2H2,1H3
InChIKeyMPJAYWIXCKOYBG-UHFFFAOYSA-N
MW157.22 g/mol
LogP2.98
Rot. Bonds2

About 3-but-1-enylbenzonitrile

3-but-1-enylbenzonitrile (PubChem CID 66844628) has the molecular formula C11H11N and a molecular weight of 157.22 g/mol. Its IUPAC name is 3-but-1-enylbenzonitrile.

Molecular Properties

Compound Name3-but-1-enylbenzonitrile
PubChem CID66844628
Molecular FormulaC11H11N
Molecular Weight157.22 g/mol
Exact Mass157.09
IUPAC Name3-but-1-enylbenzonitrile
SMILESCCC=Cc1cccc(C#N)c1
InChIInChI=1S/C11H11N/c1-2-3-5-10-6-4-7-11(8-10)9-12/h3-8H,2H2,1H3
InChIKeyMPJAYWIXCKOYBG-UHFFFAOYSA-N
XLogP2.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-formylbenzonitrile;propanal
CID 174810300
3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile
CID 91356642
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
N-[4-(3-cyanophenyl)but-3-enyl]acetamide
CID 170488372
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
1-bromo-3-[(E)-but-1-enyl]benzene
CID 22159609
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
benzene;but-1-enylbenzene
CID 157481332
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265

Frequently Asked Questions

What is the IUPAC name of 3-but-1-enylbenzonitrile?
The IUPAC name of 3-but-1-enylbenzonitrile (CID 66844628) is 3-but-1-enylbenzonitrile.
What is the SMILES notation for 3-but-1-enylbenzonitrile?
The canonical SMILES for 3-but-1-enylbenzonitrile is CCC=Cc1cccc(C#N)c1.
What is the InChIKey of 3-but-1-enylbenzonitrile?
The InChIKey is MPJAYWIXCKOYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N/c1-2-3-5-10-6-4-7-11(8-10)9-12/h3-8H,2H2,1H3.
What are the key properties of 3-but-1-enylbenzonitrile?
3-but-1-enylbenzonitrile has a molecular weight of 157.22 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enylbenzonitrile is sourced from PubChem (CID 66844628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).