(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile

C13H13NO — CID 94254516

IUPAC(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc([C@@H](C#N)C(=O)C2CC2)c1
InChIInChI=1S/C13H13NO/c1-9-3-2-4-11(7-9)12(8-14)13(15)10-5-6-10/h2-4,7,10,12H,5-6H2,1H3/t12-/m1/s1
InChIKeyQAGRMNYUWYDLFH-GFCCVEGCSA-N
MW199.25 g/mol
LogP2.58
Rot. Bonds3

About (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile

(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile (PubChem CID 94254516) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
PubChem CID94254516
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc([C@@H](C#N)C(=O)C2CC2)c1
InChIInChI=1S/C13H13NO/c1-9-3-2-4-11(7-9)12(8-14)13(15)10-5-6-10/h2-4,7,10,12H,5-6H2,1H3/t12-/m1/s1
InChIKeyQAGRMNYUWYDLFH-GFCCVEGCSA-N
XLogP2.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 79758981
3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830132
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
CID 62828902
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43156965
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile (CID 94254516) is (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile is Cc1cccc([C@@H](C#N)C(=O)C2CC2)c1.
What is the InChIKey of (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is QAGRMNYUWYDLFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-3-2-4-11(7-9)12(8-14)13(15)10-5-6-10/h2-4,7,10,12H,5-6H2,1H3/t12-/m1/s1.
What are the key properties of (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile?
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile has a molecular weight of 199.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 94254516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).