4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile

C11H8N2O — CID 12869389

IUPAC4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile
SMILESC/C(O)=C(\C#N)c1ccc(C#N)cc1
InChIInChI=1S/C11H8N2O/c1-8(14)11(7-13)10-4-2-9(6-12)3-5-10/h2-5,14H,1H3/b11-8-
InChIKeyCEJBVSDHPWZIFL-FLIBITNWSA-N
MW184.20 g/mol
LogP2.37
Rot. Bonds1

About 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile

4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile (PubChem CID 12869389) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile
PubChem CID12869389
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile
SMILESC/C(O)=C(\C#N)c1ccc(C#N)cc1
InChIInChI=1S/C11H8N2O/c1-8(14)11(7-13)10-4-2-9(6-12)3-5-10/h2-5,14H,1H3/b11-8-
InChIKeyCEJBVSDHPWZIFL-FLIBITNWSA-N
XLogP2.37
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
CID 121012832
1-(4-cyanophenyl)ethylideneoxidanium
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4-(1-chloro-2-methylprop-1-enyl)benzonitrile
CID 142971985
4-(1-phenylethenyl)benzonitrile
CID 11977035
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-hydroxybenzonitrile
CID 53435365
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
CID 122403774
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
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4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile (CID 12869389) is 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile is C/C(O)=C(\C#N)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile?
The InChIKey is CEJBVSDHPWZIFL-FLIBITNWSA-N. The full InChI is InChI=1S/C11H8N2O/c1-8(14)11(7-13)10-4-2-9(6-12)3-5-10/h2-5,14H,1H3/b11-8-.
What are the key properties of 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile?
4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile has a molecular weight of 184.20 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile is sourced from PubChem (CID 12869389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).