3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile

C14H17NO2 — CID 116919330

IUPAC3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1cc(C)c(C)cc1C(=O)C(C)(C)C#N
InChIInChI=1S/C14H17NO2/c1-9-6-11(12(17-5)7-10(9)2)13(16)14(3,4)8-15/h6-7H,1-5H3
InChIKeyFLZXUBZGPRBVDS-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.04
Rot. Bonds3

About 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile

3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 116919330) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID116919330
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1cc(C)c(C)cc1C(=O)C(C)(C)C#N
InChIInChI=1S/C14H17NO2/c1-9-6-11(12(17-5)7-10(9)2)13(16)14(3,4)8-15/h6-7H,1-5H3
InChIKeyFLZXUBZGPRBVDS-UHFFFAOYSA-N
XLogP3.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxy-2,3,6-trimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919415
2-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-1-one
CID 116920372
2-methoxy-4,5-dimethylbenzoyl cyanide
CID 116918953
2-cyano-N-(2-methoxy-4,5-dimethylphenyl)-N,2-dimethylpropanamide
CID 115175020
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 65438555
2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919326
1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
CID 169256767
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile (CID 116919330) is 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile is COc1cc(C)c(C)cc1C(=O)C(C)(C)C#N.
What is the InChIKey of 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is FLZXUBZGPRBVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-6-11(12(17-5)7-10(9)2)13(16)14(3,4)8-15/h6-7H,1-5H3.
What are the key properties of 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile?
3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 231.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 116919330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).