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

C15H15NO2 — CID 58165874

IUPAC2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)C(=O)C2CC2)c1C
InChIInChI=1S/C15H15NO2/c1-9-4-3-5-12(10(9)2)15(18)13(8-16)14(17)11-6-7-11/h3-5,11,13H,6-7H2,1-2H3
InChIKeyDALDVOXUUZGESI-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.61
Rot. Bonds4

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

2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile (PubChem CID 58165874) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
PubChem CID58165874
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)C(=O)C2CC2)c1C
InChIInChI=1S/C15H15NO2/c1-9-4-3-5-12(10(9)2)15(18)13(8-16)14(17)11-6-7-11/h3-5,11,13H,6-7H2,1-2H3
InChIKeyDALDVOXUUZGESI-UHFFFAOYSA-N
XLogP2.61
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 23505234
2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile
CID 143156396
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
1-cyclopropyl-2-(2,3-dimethylphenyl)ethane-1,2-dione
CID 91616312
2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone
CID 112743626
2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid
CID 175801821
N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide
CID 98139400
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dimethylbenzamide
CID 54997264
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide
CID 98139402
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
(2,3-dimethylphenyl)-(4-ethylcyclohexyl)methanone
CID 65392680

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile (CID 58165874) is 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile is Cc1cccc(C(=O)C(C#N)C(=O)C2CC2)c1C.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile?
The InChIKey is DALDVOXUUZGESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-9-4-3-5-12(10(9)2)15(18)13(8-16)14(17)11-6-7-11/h3-5,11,13H,6-7H2,1-2H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile has a molecular weight of 241.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 58165874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).