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

C14H9Cl2N2O2Y- — CID 161194488

IUPAC2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
SMILESCn1c(-c2ccc(OCC#N)cc2Cl)[c-]cc(Cl)c1=O.[Y]
InChIInChI=1S/C14H9Cl2N2O2.Y/c1-18-13(5-4-11(15)14(18)19)10-3-2-9(8-12(10)16)20-7-6-17;/h2-4,8H,7H2,1H3;/q-1;
InChIKeyZZVPQOSSGZOJRC-UHFFFAOYSA-N
MW397.05 g/mol
LogP3.06
Rot. Bonds3

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

2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium (PubChem CID 161194488) has the molecular formula C14H9Cl2N2O2Y- and a molecular weight of 397.05 g/mol. Its IUPAC name is 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
PubChem CID161194488
Molecular FormulaC14H9Cl2N2O2Y-
Molecular Weight397.05 g/mol
Exact Mass395.91
IUPAC Name2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
SMILESCn1c(-c2ccc(OCC#N)cc2Cl)[c-]cc(Cl)c1=O.[Y]
InChIInChI=1S/C14H9Cl2N2O2.Y/c1-18-13(5-4-11(15)14(18)19)10-3-2-9(8-12(10)16)20-7-6-17;/h2-4,8H,7H2,1H3;/q-1;
InChIKeyZZVPQOSSGZOJRC-UHFFFAOYSA-N
XLogP3.06
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.05
LogP ≤ 53.06
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-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium
CID 159088322
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
5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158259101
2-(2,4-dichlorophenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160520589
2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
CID 159886636
6-(2-chloro-4-prop-2-ynoxyphenyl)-1,3-dimethylpyridin-2-one
CID 158647541
2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
CID 160578621
2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153451739
2-(4-bromo-3-chlorophenoxy)acetonitrile
CID 130608314
2-[2-fluoro-4-(methoxymethoxy)phenyl]-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 158034417

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The IUPAC name of 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium (CID 161194488) is 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium.
What is the SMILES notation for 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium is Cn1c(-c2ccc(OCC#N)cc2Cl)[c-]cc(Cl)c1=O.[Y].
What is the InChIKey of 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The InChIKey is ZZVPQOSSGZOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N2O2.Y/c1-18-13(5-4-11(15)14(18)19)10-3-2-9(8-12(10)16)20-7-6-17;/h2-4,8H,7H2,1H3;/q-1;.
What are the key properties of 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium has a molecular weight of 397.05 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium is sourced from PubChem (CID 161194488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).