2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium

C16H12BrINO2Y- — CID 159513357

IUPAC2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCC#CCOc1ccc(-c2[c-]cc(I)c(=O)n2C)c(Br)c1.[Y]
InChIInChI=1S/C16H12BrINO2.Y/c1-3-4-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)2;/h5-7,10H,9H2,1-2H3;/q-1;
InChIKeyMNEFLXTVPKSMMZ-UHFFFAOYSA-N
MW545.99 g/mol
LogP3.62
Rot. Bonds3

About 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium

2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium (PubChem CID 159513357) has the molecular formula C16H12BrINO2Y- and a molecular weight of 545.99 g/mol. Its IUPAC name is 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
PubChem CID159513357
Molecular FormulaC16H12BrINO2Y-
Molecular Weight545.99 g/mol
Exact Mass544.82
IUPAC Name2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCC#CCOc1ccc(-c2[c-]cc(I)c(=O)n2C)c(Br)c1.[Y]
InChIInChI=1S/C16H12BrINO2.Y/c1-3-4-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)2;/h5-7,10H,9H2,1-2H3;/q-1;
InChIKeyMNEFLXTVPKSMMZ-UHFFFAOYSA-N
XLogP3.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 159380388
5-bromo-2-(2-bromo-4-methoxyphenyl)-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160848103
2-[2-fluoro-4-(methoxymethoxy)phenyl]-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 158034417
2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158882413
2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
CID 161194488
2-(2,4-dichlorophenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160520589
2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
CID 158307649
3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 148869739
2-(4-chloro-2-fluorophenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160603933
2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium
CID 159088322
3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethylpyridin-2-one
CID 158306335
2-(2,4-dibromophenyl)-1,5-dimethyl-3H-pyridin-3-id-6-one;yttrium
CID 159944033

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium (CID 159513357) is 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium is CC#CCOc1ccc(-c2[c-]cc(I)c(=O)n2C)c(Br)c1.[Y].
What is the InChIKey of 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is MNEFLXTVPKSMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrINO2.Y/c1-3-4-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)2;/h5-7,10H,9H2,1-2H3;/q-1;.
What are the key properties of 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium?
2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 545.99 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 159513357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).