(Z)-3-(4-acetylphenyl)prop-2-enenitrile

C11H9NO — CID 45085761

IUPAC(Z)-3-(4-acetylphenyl)prop-2-enenitrile
SMILESCC(=O)c1ccc(/C=C\C#N)cc1
InChIInChI=1S/C11H9NO/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h2-7H,1H3/b3-2-
InChIKeyUEMPYFVSMFETOF-IHWYPQMZSA-N
MW171.20 g/mol
LogP2.43
Rot. Bonds2

About (Z)-3-(4-acetylphenyl)prop-2-enenitrile

(Z)-3-(4-acetylphenyl)prop-2-enenitrile (PubChem CID 45085761) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is (Z)-3-(4-acetylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-acetylphenyl)prop-2-enenitrile
PubChem CID45085761
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name(Z)-3-(4-acetylphenyl)prop-2-enenitrile
SMILESCC(=O)c1ccc(/C=C\C#N)cc1
InChIInChI=1S/C11H9NO/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h2-7H,1H3/b3-2-
InChIKeyUEMPYFVSMFETOF-IHWYPQMZSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate
CID 169484262
4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid
CID 169484261
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
CID 142143871
1-[4-(3-hydroxyprop-1-enyl)phenyl]ethanone
CID 135007292
(Z)-3-(4-acetylphenyl)prop-2-enoyl chloride
CID 42611107
(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 129087313
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244
CID 139244857
CID 139244857
3-(4-iodophenyl)prop-2-enenitrile
CID 67242782
1-(4-acetylphenyl)ethanone;methane
CID 159515104
[4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium
CID 122630790

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-acetylphenyl)prop-2-enenitrile (CID 45085761) is (Z)-3-(4-acetylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-acetylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-acetylphenyl)prop-2-enenitrile is CC(=O)c1ccc(/C=C\C#N)cc1.
What is the InChIKey of (Z)-3-(4-acetylphenyl)prop-2-enenitrile?
The InChIKey is UEMPYFVSMFETOF-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H9NO/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h2-7H,1H3/b3-2-.
What are the key properties of (Z)-3-(4-acetylphenyl)prop-2-enenitrile?
(Z)-3-(4-acetylphenyl)prop-2-enenitrile has a molecular weight of 171.20 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetylphenyl)prop-2-enenitrile is sourced from PubChem (CID 45085761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).