2-(3-methylbenzoyl)butanenitrile

C12H13NO — CID 15416392

IUPAC2-(3-methylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cccc(C)c1
InChIInChI=1S/C12H13NO/c1-3-10(8-13)12(14)11-6-4-5-9(2)7-11/h4-7,10H,3H2,1-2H3
InChIKeyWNTKFXVLXKLNEO-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-methylbenzoyl)butanenitrile

2-(3-methylbenzoyl)butanenitrile (PubChem CID 15416392) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(3-methylbenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(3-methylbenzoyl)butanenitrile
PubChem CID15416392
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-(3-methylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cccc(C)c1
InChIInChI=1S/C12H13NO/c1-3-10(8-13)12(14)11-6-4-5-9(2)7-11/h4-7,10H,3H2,1-2H3
InChIKeyWNTKFXVLXKLNEO-UHFFFAOYSA-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 ≤ 500187.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxybenzoyl)butanenitrile
CID 15416394
2-(4-phenylbenzoyl)butanenitrile
CID 116923686
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
CID 116923733
2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
CID 116923679
2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 64559333

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbenzoyl)butanenitrile?
The IUPAC name of 2-(3-methylbenzoyl)butanenitrile (CID 15416392) is 2-(3-methylbenzoyl)butanenitrile.
What is the SMILES notation for 2-(3-methylbenzoyl)butanenitrile?
The canonical SMILES for 2-(3-methylbenzoyl)butanenitrile is CCC(C#N)C(=O)c1cccc(C)c1.
What is the InChIKey of 2-(3-methylbenzoyl)butanenitrile?
The InChIKey is WNTKFXVLXKLNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-10(8-13)12(14)11-6-4-5-9(2)7-11/h4-7,10H,3H2,1-2H3.
What are the key properties of 2-(3-methylbenzoyl)butanenitrile?
2-(3-methylbenzoyl)butanenitrile has a molecular weight of 187.24 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 2-(3-methylbenzoyl)butanenitrile is sourced from PubChem (CID 15416392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).