2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium

C15H12ClN2O2Y- — CID 159088322

IUPAC2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium
SMILESCc1cc(OCC#N)ccc1-c1[c-]cc(Cl)c(=O)n1C.[Y]
InChIInChI=1S/C15H12ClN2O2.Y/c1-10-9-11(20-8-7-17)3-4-12(10)14-6-5-13(16)15(19)18(14)2;/h3-5,9H,8H2,1-2H3;/q-1;
InChIKeyVRAVXQVVTKYTQU-UHFFFAOYSA-N
MW376.63 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium

2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium (PubChem CID 159088322) has the molecular formula C15H12ClN2O2Y- and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium
PubChem CID159088322
Molecular FormulaC15H12ClN2O2Y-
Molecular Weight376.63 g/mol
Exact Mass375.97
IUPAC Name2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium
SMILESCc1cc(OCC#N)ccc1-c1[c-]cc(Cl)c(=O)n1C.[Y]
InChIInChI=1S/C15H12ClN2O2.Y/c1-10-9-11(20-8-7-17)3-4-12(10)14-6-5-13(16)15(19)18(14)2;/h3-5,9H,8H2,1-2H3;/q-1;
InChIKeyVRAVXQVVTKYTQU-UHFFFAOYSA-N
XLogP2.71
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
CID 161194488
2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
CID 159886636
2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
CID 160578621
1-methyl-2-(2-methyl-4-prop-2-ynoxyphenyl)-3H-pyridin-3-id-6-one;yttrium
CID 146982885
2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
CID 158307649
2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159513357
2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158882413
3-chloro-6-[4-(methoxymethoxy)-2-methylphenyl]-1-methylpyridin-2-one
CID 159666606
2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 159380388
6-(2-chloro-4-prop-2-ynoxyphenyl)-1,3-dimethylpyridin-2-one
CID 158647541
6-(4-but-2-ynoxy-2-methylphenyl)-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451411
5-chloro-2-(4-chloro-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
CID 159462140

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium?
The IUPAC name of 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium (CID 159088322) is 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium.
What is the SMILES notation for 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium is Cc1cc(OCC#N)ccc1-c1[c-]cc(Cl)c(=O)n1C.[Y].
What is the InChIKey of 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium?
The InChIKey is VRAVXQVVTKYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN2O2.Y/c1-10-9-11(20-8-7-17)3-4-12(10)14-6-5-13(16)15(19)18(14)2;/h3-5,9H,8H2,1-2H3;/q-1;.
What are the key properties of 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium?
2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium has a molecular weight of 376.63 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium is sourced from PubChem (CID 159088322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).