(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile

C16H12Cl2N2O — CID 95619124

IUPAC(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile
SMILESC[C@H](C(=O)[C@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H12Cl2N2O/c1-10(15-12(17)5-4-6-13(15)18)16(21)11(9-19)14-7-2-3-8-20-14/h2-8,10-11H,1H3/t10-,11+/m0/s1
InChIKeyWMKQLFZFCXZRIP-WDEREUQCSA-N
MW319.19 g/mol
LogP4.37
Rot. Bonds4

About (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile

(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile (PubChem CID 95619124) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile.

Molecular Properties

Compound Name(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile
PubChem CID95619124
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile
SMILESC[C@H](C(=O)[C@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H12Cl2N2O/c1-10(15-12(17)5-4-6-13(15)18)16(21)11(9-19)14-7-2-3-8-20-14/h2-8,10-11H,1H3/t10-,11+/m0/s1
InChIKeyWMKQLFZFCXZRIP-WDEREUQCSA-N
XLogP4.37
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-6-fluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908809
3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 84593922
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
2,4-dipyridin-2-ylpentan-3-one
CID 141048798
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
2-[(1R,3R)-1-cyano-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]oxybenzonitrile
CID 95580102
(2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94736254
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 103839482
3-(1-methylcyclopentyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908797
S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile?
The IUPAC name of (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile (CID 95619124) is (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile.
What is the SMILES notation for (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile?
The canonical SMILES for (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile is C[C@H](C(=O)[C@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile?
The InChIKey is WMKQLFZFCXZRIP-WDEREUQCSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c1-10(15-12(17)5-4-6-13(15)18)16(21)11(9-19)14-7-2-3-8-20-14/h2-8,10-11H,1H3/t10-,11+/m0/s1.
What are the key properties of (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile?
(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile has a molecular weight of 319.19 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile is sourced from PubChem (CID 95619124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).