2-(2-methoxy-5-methylbenzoyl)butanenitrile

C13H15NO2 — CID 62503537

IUPAC2-(2-methoxy-5-methylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(C)ccc1OC
InChIInChI=1S/C13H15NO2/c1-4-10(8-14)13(15)11-7-9(2)5-6-12(11)16-3/h5-7,10H,4H2,1-3H3
InChIKeyNLTLFJJSUCTWSD-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.74
Rot. Bonds4

About 2-(2-methoxy-5-methylbenzoyl)butanenitrile

2-(2-methoxy-5-methylbenzoyl)butanenitrile (PubChem CID 62503537) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylbenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(2-methoxy-5-methylbenzoyl)butanenitrile
PubChem CID62503537
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(2-methoxy-5-methylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(C)ccc1OC
InChIInChI=1S/C13H15NO2/c1-4-10(8-14)13(15)11-7-9(2)5-6-12(11)16-3/h5-7,10H,4H2,1-3H3
InChIKeyNLTLFJJSUCTWSD-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.74
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-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
2-hydroxy-1-(2-methoxy-5-methylphenyl)butan-1-one
CID 103452969
2-(2,5-dimethoxybenzoyl)pentanenitrile
CID 79405162
2-(5-methyl-2-nitrobenzoyl)butanenitrile
CID 65460423
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
CID 116923679
2-methoxy-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 116708118

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylbenzoyl)butanenitrile?
The IUPAC name of 2-(2-methoxy-5-methylbenzoyl)butanenitrile (CID 62503537) is 2-(2-methoxy-5-methylbenzoyl)butanenitrile.
What is the SMILES notation for 2-(2-methoxy-5-methylbenzoyl)butanenitrile?
The canonical SMILES for 2-(2-methoxy-5-methylbenzoyl)butanenitrile is CCC(C#N)C(=O)c1cc(C)ccc1OC.
What is the InChIKey of 2-(2-methoxy-5-methylbenzoyl)butanenitrile?
The InChIKey is NLTLFJJSUCTWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-10(8-14)13(15)11-7-9(2)5-6-12(11)16-3/h5-7,10H,4H2,1-3H3.
What are the key properties of 2-(2-methoxy-5-methylbenzoyl)butanenitrile?
2-(2-methoxy-5-methylbenzoyl)butanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylbenzoyl)butanenitrile is sourced from PubChem (CID 62503537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).