(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile

C12H11NO — CID 15568417

IUPAC(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
SMILESC/C(C#N)=C\CC(=O)c1ccccc1
InChIInChI=1S/C12H11NO/c1-10(9-13)7-8-12(14)11-5-3-2-4-6-11/h2-7H,8H2,1H3/b10-7+
InChIKeyKVFCTGZCGZODQP-JXMROGBWSA-N
MW185.23 g/mol
LogP2.73
Rot. Bonds3

About (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile

(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile (PubChem CID 15568417) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
PubChem CID15568417
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
SMILESC/C(C#N)=C\CC(=O)c1ccccc1
InChIInChI=1S/C12H11NO/c1-10(9-13)7-8-12(14)11-5-3-2-4-6-11/h2-7H,8H2,1H3/b10-7+
InChIKeyKVFCTGZCGZODQP-JXMROGBWSA-N
XLogP2.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.73
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

Benzophenone
CID 3102
Acetophenone
CID 7410
1-Phenyl-1-propanone
CID 7148
1-Phenyl-1,2-propanedione
CID 11363
Chalcone
CID 637760
Benzoylacetone
CID 7166
p-METHYLACETOPHENONE
CID 8500
Phenyl-1,4-benzoquinone
CID 9688
2-Methylacetophenone
CID 11340
Butyrophenone
CID 10315
Valerophenone
CID 66093
4-Isopropylacetophenone
CID 12578

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile?
The IUPAC name of (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile (CID 15568417) is (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile?
The canonical SMILES for (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile is C/C(C#N)=C\CC(=O)c1ccccc1.
What is the InChIKey of (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile?
The InChIKey is KVFCTGZCGZODQP-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11NO/c1-10(9-13)7-8-12(14)11-5-3-2-4-6-11/h2-7H,8H2,1H3/b10-7+.
What are the key properties of (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile?
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile is sourced from PubChem (CID 15568417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).