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

C12H10ClNO — CID 93260173

IUPAC(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)C1CC1)c1cccc(Cl)c1
InChIInChI=1S/C12H10ClNO/c13-10-3-1-2-9(6-10)11(7-14)12(15)8-4-5-8/h1-3,6,8,11H,4-5H2/t11-/m1/s1
InChIKeyZERXDAPHPYHHMD-LLVKDONJSA-N
MW219.67 g/mol
LogP2.93
Rot. Bonds3

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

(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile (PubChem CID 93260173) has the molecular formula C12H10ClNO and a molecular weight of 219.67 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
PubChem CID93260173
Molecular FormulaC12H10ClNO
Molecular Weight219.67 g/mol
Exact Mass219.05
IUPAC Name(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)C1CC1)c1cccc(Cl)c1
InChIInChI=1S/C12H10ClNO/c13-10-3-1-2-9(6-10)11(7-14)12(15)8-4-5-8/h1-3,6,8,11H,4-5H2/t11-/m1/s1
InChIKeyZERXDAPHPYHHMD-LLVKDONJSA-N
XLogP2.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
2-(4-chlorophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 62905150
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile (CID 93260173) is (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile is N#C[C@@H](C(=O)C1CC1)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile?
The InChIKey is ZERXDAPHPYHHMD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H10ClNO/c13-10-3-1-2-9(6-10)11(7-14)12(15)8-4-5-8/h1-3,6,8,11H,4-5H2/t11-/m1/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile?
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile has a molecular weight of 219.67 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile is sourced from PubChem (CID 93260173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).