2-[(E)-3-oxoprop-1-enyl]benzonitrile

C10H7NO — CID 19823346

IUPAC2-[(E)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C=O
InChIInChI=1S/C10H7NO/c11-8-10-5-2-1-4-9(10)6-3-7-12/h1-7H/b6-3+
InChIKeyZYYSASNKIHAOMB-ZZXKWVIFSA-N
MW157.17 g/mol
LogP1.77
Rot. Bonds2

About 2-[(E)-3-oxoprop-1-enyl]benzonitrile

2-[(E)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 19823346) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-[(E)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-oxoprop-1-enyl]benzonitrile
PubChem CID19823346
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Name2-[(E)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C=O
InChIInChI=1S/C10H7NO/c11-8-10-5-2-1-4-9(10)6-3-7-12/h1-7H/b6-3+
InChIKeyZYYSASNKIHAOMB-ZZXKWVIFSA-N
XLogP1.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510
5-amino-2-(3-oxoprop-1-enyl)benzonitrile
CID 169459046
2-(2-methylsulfonylethenyl)benzonitrile
CID 71427434
2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile
CID 54059899
2-[2-(dimethylamino)ethenyl]benzonitrile
CID 54125819
2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile
CID 169458794
2-(4-methylpent-1-enyl)benzonitrile
CID 174854494
(Z)-3-[2-[[2-[(E)-3-oxoprop-1-enyl]phenyl]ditellanyl]phenyl]prop-2-enal
CID 171377940
2-(2-naphthalen-2-ylethenyl)benzonitrile
CID 54316772
5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile
CID 158613192
2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile
CID 107937113
2-[(E)-2-pyridazin-4-ylethenyl]benzonitrile
CID 97243628

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-oxoprop-1-enyl]benzonitrile (CID 19823346) is 2-[(E)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C/C=O.
What is the InChIKey of 2-[(E)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is ZYYSASNKIHAOMB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H7NO/c11-8-10-5-2-1-4-9(10)6-3-7-12/h1-7H/b6-3+.
What are the key properties of 2-[(E)-3-oxoprop-1-enyl]benzonitrile?
2-[(E)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 157.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 19823346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).