4-(4-methyl-3-oxopentanoyl)benzonitrile

C13H13NO2 — CID 63319773

IUPAC4-(4-methyl-3-oxopentanoyl)benzonitrile
SMILESCC(C)C(=O)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO2/c1-9(2)12(15)7-13(16)11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3
InChIKeyGBZCBWXFSVROEV-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.36
Rot. Bonds4

About 4-(4-methyl-3-oxopentanoyl)benzonitrile

4-(4-methyl-3-oxopentanoyl)benzonitrile (PubChem CID 63319773) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-(4-methyl-3-oxopentanoyl)benzonitrile.

Molecular Properties

Compound Name4-(4-methyl-3-oxopentanoyl)benzonitrile
PubChem CID63319773
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-(4-methyl-3-oxopentanoyl)benzonitrile
SMILESCC(C)C(=O)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO2/c1-9(2)12(15)7-13(16)11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3
InChIKeyGBZCBWXFSVROEV-UHFFFAOYSA-N
XLogP2.36
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.36
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

4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile
CID 161040960
4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996357
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
CID 107752768
4-(2-bromopropanoyl)benzonitrile
CID 22563379
N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide
CID 97351290
4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
CID 54999693
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
4-cyano-N-methylsulfonylbenzamide
CID 47232721

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxopentanoyl)benzonitrile?
The IUPAC name of 4-(4-methyl-3-oxopentanoyl)benzonitrile (CID 63319773) is 4-(4-methyl-3-oxopentanoyl)benzonitrile.
What is the SMILES notation for 4-(4-methyl-3-oxopentanoyl)benzonitrile?
The canonical SMILES for 4-(4-methyl-3-oxopentanoyl)benzonitrile is CC(C)C(=O)CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-methyl-3-oxopentanoyl)benzonitrile?
The InChIKey is GBZCBWXFSVROEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9(2)12(15)7-13(16)11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3.
What are the key properties of 4-(4-methyl-3-oxopentanoyl)benzonitrile?
4-(4-methyl-3-oxopentanoyl)benzonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxopentanoyl)benzonitrile is sourced from PubChem (CID 63319773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).