3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

C14H8Cl2N2O — CID 80525125

IUPAC3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1
InChIInChI=1S/C14H8Cl2N2O/c15-12-2-1-10(7-13(12)16)14(19)11(8-17)9-3-5-18-6-4-9/h1-7,11H
InChIKeySULRSPSNJFOPRP-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.88
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (PubChem CID 80525125) has the molecular formula C14H8Cl2N2O and a molecular weight of 291.14 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
PubChem CID80525125
Molecular FormulaC14H8Cl2N2O
Molecular Weight291.14 g/mol
Exact Mass290.00
IUPAC Name3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1
InChIInChI=1S/C14H8Cl2N2O/c15-12-2-1-10(7-13(12)16)14(19)11(8-17)9-3-5-18-6-4-9/h1-7,11H
InChIKeySULRSPSNJFOPRP-UHFFFAOYSA-N
XLogP3.88
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525341
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525328
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile
CID 91569514
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (CID 80525125) is 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is N#CC(C(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The InChIKey is SULRSPSNJFOPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O/c15-12-2-1-10(7-13(12)16)14(19)11(8-17)9-3-5-18-6-4-9/h1-7,11H.
What are the key properties of 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile has a molecular weight of 291.14 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 80525125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).