4-benzoyl-5-oxo-5-phenylpentanenitrile

C18H15NO2 — CID 25205019

IUPAC4-benzoyl-5-oxo-5-phenylpentanenitrile
SMILESN#CCCC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H15NO2/c19-13-7-12-16(17(20)14-8-3-1-4-9-14)18(21)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12H2
InChIKeyDOGCTKGFRSJCOC-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.67
Rot. Bonds6

About 4-benzoyl-5-oxo-5-phenylpentanenitrile

4-benzoyl-5-oxo-5-phenylpentanenitrile (PubChem CID 25205019) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-benzoyl-5-oxo-5-phenylpentanenitrile.

Molecular Properties

Compound Name4-benzoyl-5-oxo-5-phenylpentanenitrile
PubChem CID25205019
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-benzoyl-5-oxo-5-phenylpentanenitrile
SMILESN#CCCC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H15NO2/c19-13-7-12-16(17(20)14-8-3-1-4-9-14)18(21)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12H2
InChIKeyDOGCTKGFRSJCOC-UHFFFAOYSA-N
XLogP3.67
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride
CID 158534697
4-(4-methylbenzoyl)heptanedinitrile
CID 56927243
N-(3-cyanopropyl)benzamide
CID 62666234
4-cyano-5-oxo-5-phenylpentanoic acid
CID 67944046
CID 88763605
CID 88763605
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
3-benzoylpent-4-enenitrile
CID 102001574
5-cyanopentyl benzoate
CID 118627179
5-(4-benzoylphenyl)pentanenitrile
CID 46197508
3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid
CID 69091511

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-oxo-5-phenylpentanenitrile?
The IUPAC name of 4-benzoyl-5-oxo-5-phenylpentanenitrile (CID 25205019) is 4-benzoyl-5-oxo-5-phenylpentanenitrile.
What is the SMILES notation for 4-benzoyl-5-oxo-5-phenylpentanenitrile?
The canonical SMILES for 4-benzoyl-5-oxo-5-phenylpentanenitrile is N#CCCC(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-5-oxo-5-phenylpentanenitrile?
The InChIKey is DOGCTKGFRSJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c19-13-7-12-16(17(20)14-8-3-1-4-9-14)18(21)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12H2.
What are the key properties of 4-benzoyl-5-oxo-5-phenylpentanenitrile?
4-benzoyl-5-oxo-5-phenylpentanenitrile has a molecular weight of 277.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-oxo-5-phenylpentanenitrile is sourced from PubChem (CID 25205019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).