2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile

C15H19NO2 — CID 116923679

IUPAC2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C15H19NO2/c1-5-11(9-16)15(17)12-6-7-14(18-4)13(8-12)10(2)3/h6-8,10-11H,5H2,1-4H3
InChIKeyLJMJPAGCGLDNIW-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.55
Rot. Bonds5

About 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile

2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile (PubChem CID 116923679) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
PubChem CID116923679
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C15H19NO2/c1-5-11(9-16)15(17)12-6-7-14(18-4)13(8-12)10(2)3/h6-8,10-11H,5H2,1-4H3
InChIKeyLJMJPAGCGLDNIW-UHFFFAOYSA-N
XLogP3.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.55
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-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920480
2-(4-methoxy-3-propan-2-ylphenyl)-N-methyl-2-oxoacetamide
CID 82116578
2-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
CID 82645508
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116931503
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile?
The IUPAC name of 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile (CID 116923679) is 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile.
What is the SMILES notation for 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile?
The canonical SMILES for 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile is CCC(C#N)C(=O)c1ccc(OC)c(C(C)C)c1.
What is the InChIKey of 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile?
The InChIKey is LJMJPAGCGLDNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-11(9-16)15(17)12-6-7-14(18-4)13(8-12)10(2)3/h6-8,10-11H,5H2,1-4H3.
What are the key properties of 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile?
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile has a molecular weight of 245.32 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile is sourced from PubChem (CID 116923679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).