4-[(E)-3-oxobut-1-enyl]benzonitrile

C11H9NO — CID 11126721

IUPAC4-[(E)-3-oxobut-1-enyl]benzonitrile
SMILESCC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C11H9NO/c1-9(13)2-3-10-4-6-11(8-12)7-5-10/h2-7H,1H3/b3-2+
InChIKeyHQBRLWSRWSICCF-NSCUHMNNSA-N
MW171.20 g/mol
LogP2.16
Rot. Bonds2

About 4-[(E)-3-oxobut-1-enyl]benzonitrile

4-[(E)-3-oxobut-1-enyl]benzonitrile (PubChem CID 11126721) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-[(E)-3-oxobut-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-oxobut-1-enyl]benzonitrile
PubChem CID11126721
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name4-[(E)-3-oxobut-1-enyl]benzonitrile
SMILESCC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C11H9NO/c1-9(13)2-3-10-4-6-11(8-12)7-5-10/h2-7H,1H3/b3-2+
InChIKeyHQBRLWSRWSICCF-NSCUHMNNSA-N
XLogP2.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.16
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

3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
propan-2-yl 3-(4-cyanophenyl)prop-2-enoate
CID 112722924
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 20513546
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
[(E)-[(E)-3-(4-cyanophenyl)prop-2-enylidene]amino] acetate
CID 118511496
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxobut-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-oxobut-1-enyl]benzonitrile (CID 11126721) is 4-[(E)-3-oxobut-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-oxobut-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-oxobut-1-enyl]benzonitrile is CC(=O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-3-oxobut-1-enyl]benzonitrile?
The InChIKey is HQBRLWSRWSICCF-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9NO/c1-9(13)2-3-10-4-6-11(8-12)7-5-10/h2-7H,1H3/b3-2+.
What are the key properties of 4-[(E)-3-oxobut-1-enyl]benzonitrile?
4-[(E)-3-oxobut-1-enyl]benzonitrile has a molecular weight of 171.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxobut-1-enyl]benzonitrile is sourced from PubChem (CID 11126721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).