(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile

C10H7Cl2NO — CID 86325553

IUPAC(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
SMILESCC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO/c1-6(14)8(5-13)7-2-3-9(11)10(12)4-7/h2-4,8H,1H3/t8-/m0/s1
InChIKeyJDRJWFLOZMCQMW-QMMMGPOBSA-N
MW228.08 g/mol
LogP3.19
Rot. Bonds2

About (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile

(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile (PubChem CID 86325553) has the molecular formula C10H7Cl2NO and a molecular weight of 228.08 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
PubChem CID86325553
Molecular FormulaC10H7Cl2NO
Molecular Weight228.08 g/mol
Exact Mass226.99
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
SMILESCC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO/c1-6(14)8(5-13)7-2-3-9(11)10(12)4-7/h2-4,8H,1H3/t8-/m0/s1
InChIKeyJDRJWFLOZMCQMW-QMMMGPOBSA-N
XLogP3.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
CID 142535134
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 107988507
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
1-(3,4-dichlorophenyl)-1-(dimethylamino)propan-2-one;hydrochloride
CID 71239032
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile (CID 86325553) is (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile is CC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile?
The InChIKey is JDRJWFLOZMCQMW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7Cl2NO/c1-6(14)8(5-13)7-2-3-9(11)10(12)4-7/h2-4,8H,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile?
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile has a molecular weight of 228.08 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile is sourced from PubChem (CID 86325553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).