4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile

C13H15NO3 — CID 116862133

IUPAC4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile
SMILESCOc1cc(C)c(C(=O)CCC#N)c(OC)c1
InChIInChI=1S/C13H15NO3/c1-9-7-10(16-2)8-12(17-3)13(9)11(15)5-4-6-14/h7-8H,4-5H2,1-3H3
InChIKeyVBWHCNZOMONORJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.50
Rot. Bonds5

About 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile

4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile (PubChem CID 116862133) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile
PubChem CID116862133
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile
SMILESCOc1cc(C)c(C(=O)CCC#N)c(OC)c1
InChIInChI=1S/C13H15NO3/c1-9-7-10(16-2)8-12(17-3)13(9)11(15)5-4-6-14/h7-8H,4-5H2,1-3H3
InChIKeyVBWHCNZOMONORJ-UHFFFAOYSA-N
XLogP2.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]propanamide
CID 115173817
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
3-cyano-N-(2,4,6-trimethoxyphenyl)propanamide
CID 21469465
2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile
CID 116923746
3-(2,4-dimethoxy-6-methylbenzoyl)oxetane-3-carbonitrile
CID 116922317
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
CID 94977910
4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
CID 83940113
2-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 116843073
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile?
The IUPAC name of 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile (CID 116862133) is 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile is COc1cc(C)c(C(=O)CCC#N)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile?
The InChIKey is VBWHCNZOMONORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-7-10(16-2)8-12(17-3)13(9)11(15)5-4-6-14/h7-8H,4-5H2,1-3H3.
What are the key properties of 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile?
4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile is sourced from PubChem (CID 116862133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).