(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile

C10H8ClNO — CID 41137898

IUPAC(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
SMILESCC(=O)[C@H](C#N)c1cccc(Cl)c1
InChIInChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-3-2-4-9(11)5-8/h2-5,10H,1H3/t10-/m0/s1
InChIKeyMNRQQONRVUGHLY-JTQLQIEISA-N
MW193.63 g/mol
LogP2.54
Rot. Bonds2

About (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile

(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile (PubChem CID 41137898) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
PubChem CID41137898
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
SMILESCC(=O)[C@H](C#N)c1cccc(Cl)c1
InChIInChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-3-2-4-9(11)5-8/h2-5,10H,1H3/t10-/m0/s1
InChIKeyMNRQQONRVUGHLY-JTQLQIEISA-N
XLogP2.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 43333987
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile?
The IUPAC name of (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile (CID 41137898) is (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile is CC(=O)[C@H](C#N)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile?
The InChIKey is MNRQQONRVUGHLY-JTQLQIEISA-N. The full InChI is InChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-3-2-4-9(11)5-8/h2-5,10H,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)-3-oxobutanenitrile?
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile has a molecular weight of 193.63 g/mol, XLogP of 2.54, 2 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-oxobutanenitrile is sourced from PubChem (CID 41137898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).