(E)-2-benzoyl-3-methylpent-2-enenitrile

C13H13NO — CID 13227884

IUPAC(E)-2-benzoyl-3-methylpent-2-enenitrile
SMILESCC/C(C)=C(\C#N)C(=O)c1ccccc1
InChIInChI=1S/C13H13NO/c1-3-10(2)12(9-14)13(15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+
InChIKeyLMIVAXMCNURLOE-ZRDIBKRKSA-N
MW199.25 g/mol
LogP3.12
Rot. Bonds3

About (E)-2-benzoyl-3-methylpent-2-enenitrile

(E)-2-benzoyl-3-methylpent-2-enenitrile (PubChem CID 13227884) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-2-benzoyl-3-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-methylpent-2-enenitrile
PubChem CID13227884
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(E)-2-benzoyl-3-methylpent-2-enenitrile
SMILESCC/C(C)=C(\C#N)C(=O)c1ccccc1
InChIInChI=1S/C13H13NO/c1-3-10(2)12(9-14)13(15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+
InChIKeyLMIVAXMCNURLOE-ZRDIBKRKSA-N
XLogP3.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 131844104
(Z)-3-amino-2-cyano-4-oxo-4-phenylbut-2-enoic acid
CID 87956362
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841
3-cyano-2-phenylpent-2-enoic acid
CID 174922767
2-methylidene-1-phenylbutan-1-one
CID 11788458
octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione
CID 22752931
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
acetonitrile;1-phenylethanone
CID 67822280
[(Z)-4-methylhex-3-en-3-yl]benzene
CID 142361639
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-methylpent-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-methylpent-2-enenitrile (CID 13227884) is (E)-2-benzoyl-3-methylpent-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-methylpent-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-methylpent-2-enenitrile is CC/C(C)=C(\C#N)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-methylpent-2-enenitrile?
The InChIKey is LMIVAXMCNURLOE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H13NO/c1-3-10(2)12(9-14)13(15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+.
What are the key properties of (E)-2-benzoyl-3-methylpent-2-enenitrile?
(E)-2-benzoyl-3-methylpent-2-enenitrile has a molecular weight of 199.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-methylpent-2-enenitrile is sourced from PubChem (CID 13227884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).