2-(3-methoxybenzoyl)butanenitrile

C12H13NO2 — CID 15416394

IUPAC2-(3-methoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cccc(OC)c1
InChIInChI=1S/C12H13NO2/c1-3-9(8-13)12(14)10-5-4-6-11(7-10)15-2/h4-7,9H,3H2,1-2H3
InChIKeyJYMCLXUSDHYDPY-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.43
Rot. Bonds4

About 2-(3-methoxybenzoyl)butanenitrile

2-(3-methoxybenzoyl)butanenitrile (PubChem CID 15416394) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3-methoxybenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(3-methoxybenzoyl)butanenitrile
PubChem CID15416394
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3-methoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cccc(OC)c1
InChIInChI=1S/C12H13NO2/c1-3-9(8-13)12(14)10-5-4-6-11(7-10)15-2/h4-7,9H,3H2,1-2H3
InChIKeyJYMCLXUSDHYDPY-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbenzoyl)butanenitrile
CID 15416392
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
2-cyano-N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 114009269
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
2-cyano-N-[2-(3-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115188456
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
2-ethoxy-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116709839

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybenzoyl)butanenitrile?
The IUPAC name of 2-(3-methoxybenzoyl)butanenitrile (CID 15416394) is 2-(3-methoxybenzoyl)butanenitrile.
What is the SMILES notation for 2-(3-methoxybenzoyl)butanenitrile?
The canonical SMILES for 2-(3-methoxybenzoyl)butanenitrile is CCC(C#N)C(=O)c1cccc(OC)c1.
What is the InChIKey of 2-(3-methoxybenzoyl)butanenitrile?
The InChIKey is JYMCLXUSDHYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9(8-13)12(14)10-5-4-6-11(7-10)15-2/h4-7,9H,3H2,1-2H3.
What are the key properties of 2-(3-methoxybenzoyl)butanenitrile?
2-(3-methoxybenzoyl)butanenitrile has a molecular weight of 203.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybenzoyl)butanenitrile is sourced from PubChem (CID 15416394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).