2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile

C13H7Cl3N2O — CID 133092382

IUPAC2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile
SMILESN#CCc1cc[nH]c(=O)c1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl3N2O/c14-8-5-9(15)12(10(16)6-8)11-7(1-3-17)2-4-18-13(11)19/h2,4-6H,1H2,(H,18,19)
InChIKeyOXKFNOSVOHPLJB-UHFFFAOYSA-N
MW313.57 g/mol
LogP4.07
Rot. Bonds2

About 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile

2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile (PubChem CID 133092382) has the molecular formula C13H7Cl3N2O and a molecular weight of 313.57 g/mol. Its IUPAC name is 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile
PubChem CID133092382
Molecular FormulaC13H7Cl3N2O
Molecular Weight313.57 g/mol
Exact Mass311.96
IUPAC Name2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile
SMILESN#CCc1cc[nH]c(=O)c1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl3N2O/c14-8-5-9(15)12(10(16)6-8)11-7(1-3-17)2-4-18-13(11)19/h2,4-6H,1H2,(H,18,19)
InChIKeyOXKFNOSVOHPLJB-UHFFFAOYSA-N
XLogP4.07
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-fluorophenyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 131869901
2-[3-(2-fluorophenyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 131869900
2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 130097132
2-[5-(2,4-dichlorophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 133093069
2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
CID 130870239
2-[5-(3,4-dichlorophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 133092843
2-[2,6-bis(2,4,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134618255
2-[6-(2,4,6-trichlorophenyl)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134636914
3-(2,4,6-trichlorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one
CID 133092476
2-(2-chloro-4-formylphenyl)acetonitrile
CID 164915291
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 88671034
2-[2,5-bis(2,4,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134635727

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile?
The IUPAC name of 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile (CID 133092382) is 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile?
The canonical SMILES for 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile is N#CCc1cc[nH]c(=O)c1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile?
The InChIKey is OXKFNOSVOHPLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O/c14-8-5-9(15)12(10(16)6-8)11-7(1-3-17)2-4-18-13(11)19/h2,4-6H,1H2,(H,18,19).
What are the key properties of 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile?
2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile has a molecular weight of 313.57 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile is sourced from PubChem (CID 133092382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).