(3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile

C16H15NO — CID 102577789

IUPAC(3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile
SMILESC=C/C=C/C(C#N)(CC=C)C(=O)c1ccccc1
InChIInChI=1S/C16H15NO/c1-3-5-12-16(13-17,11-4-2)15(18)14-9-7-6-8-10-14/h3-10,12H,1-2,11H2/b12-5+
InChIKeySKNFCZSRFZMOIK-LFYBBSHMSA-N
MW237.30 g/mol
LogP3.70
Rot. Bonds6

About (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile

(3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile (PubChem CID 102577789) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile
PubChem CID102577789
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name(3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile
SMILESC=C/C=C/C(C#N)(CC=C)C(=O)c1ccccc1
InChIInChI=1S/C16H15NO/c1-3-5-12-16(13-17,11-4-2)15(18)14-9-7-6-8-10-14/h3-10,12H,1-2,11H2/b12-5+
InChIKeySKNFCZSRFZMOIK-LFYBBSHMSA-N
XLogP3.70
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-2-fluoro-1-phenylpent-4-en-1-one
CID 125485411
2,2-diphenylpent-4-enenitrile
CID 10681154
bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate
CID 139918601
2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
CID 102400621
methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate
CID 10612481
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
2-(benzhydrylideneamino)-2-prop-2-enylpent-4-enamide
CID 71446342
(2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one
CID 100973348
2-hydroxy-3-oxo-2,3-diphenylpropanenitrile
CID 87277841
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
benzoic acid;copper;dihydrate
CID 91886363
benzoic acid;copper;hydrate
CID 174832637

Frequently Asked Questions

What is the IUPAC name of (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile?
The IUPAC name of (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile (CID 102577789) is (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile?
The canonical SMILES for (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile is C=C/C=C/C(C#N)(CC=C)C(=O)c1ccccc1.
What is the InChIKey of (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile?
The InChIKey is SKNFCZSRFZMOIK-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H15NO/c1-3-5-12-16(13-17,11-4-2)15(18)14-9-7-6-8-10-14/h3-10,12H,1-2,11H2/b12-5+.
What are the key properties of (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile?
(3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile has a molecular weight of 237.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-benzoyl-2-prop-2-enylhexa-3,5-dienenitrile is sourced from PubChem (CID 102577789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).