3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile

C18H17NO2 — CID 61264032

IUPAC3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)c2cccc(C)c2C)c1
InChIInChI=1S/C18H17NO2/c1-12-6-4-9-16(13(12)2)18(20)17(11-19)14-7-5-8-15(10-14)21-3/h4-10,17H,1-3H3
InChIKeySGMIURVBPRDIPD-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.80
Rot. Bonds4

About 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile

3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 61264032) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
PubChem CID61264032
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)c2cccc(C)c2C)c1
InChIInChI=1S/C18H17NO2/c1-12-6-4-9-16(13(12)2)18(20)17(11-19)14-7-5-8-15(10-14)21-3/h4-10,17H,1-3H3
InChIKeySGMIURVBPRDIPD-UHFFFAOYSA-N
XLogP3.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 107955248
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile (CID 61264032) is 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(C(C#N)C(=O)c2cccc(C)c2C)c1.
What is the InChIKey of 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is SGMIURVBPRDIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-6-4-9-16(13(12)2)18(20)17(11-19)14-7-5-8-15(10-14)21-3/h4-10,17H,1-3H3.
What are the key properties of 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 279.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 61264032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).