4-(2-oxobut-3-enyl)benzonitrile

C11H9NO — CID 142778035

IUPAC4-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C11H9NO/c1-2-11(13)7-9-3-5-10(8-12)6-4-9/h2-6H,1,7H2
InChIKeyRQJDVAZNTLVHOC-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.86
Rot. Bonds3

About 4-(2-oxobut-3-enyl)benzonitrile

4-(2-oxobut-3-enyl)benzonitrile (PubChem CID 142778035) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(2-oxobut-3-enyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxobut-3-enyl)benzonitrile
PubChem CID142778035
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name4-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C11H9NO/c1-2-11(13)7-9-3-5-10(8-12)6-4-9/h2-6H,1,7H2
InChIKeyRQJDVAZNTLVHOC-UHFFFAOYSA-N
XLogP1.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one
CID 58771538
benzonitrile;prop-2-enoic acid
CID 157342322
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
(4-cyanophenyl) 2-(4-ethylphenyl)acetate
CID 175960528
2-(4-cyanophenyl)-N-(3-methylbut-2-enyl)acetamide
CID 103528203
2-(4-cyanophenyl)-N-(2-methoxyethyl)-N-prop-2-enylacetamide
CID 103338978
4-[2-(2-hydroxyphenyl)-2-oxoethyl]benzonitrile
CID 148916295
2-(4-cyanophenyl)-N-phenylacetamide
CID 12672919
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
2-(4-cyanophenyl)-N-(1-hydroxybutan-2-yl)acetamide
CID 103944313
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxobut-3-enyl)benzonitrile?
The IUPAC name of 4-(2-oxobut-3-enyl)benzonitrile (CID 142778035) is 4-(2-oxobut-3-enyl)benzonitrile.
What is the SMILES notation for 4-(2-oxobut-3-enyl)benzonitrile?
The canonical SMILES for 4-(2-oxobut-3-enyl)benzonitrile is C=CC(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-oxobut-3-enyl)benzonitrile?
The InChIKey is RQJDVAZNTLVHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-2-11(13)7-9-3-5-10(8-12)6-4-9/h2-6H,1,7H2.
What are the key properties of 4-(2-oxobut-3-enyl)benzonitrile?
4-(2-oxobut-3-enyl)benzonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxobut-3-enyl)benzonitrile is sourced from PubChem (CID 142778035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).