5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium

C14H13BrNO2Y- — CID 157387497

IUPAC5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium
SMILESCCn1c(-c2ccc(O)cc2C)[c-]cc(Br)c1=O.[Y]
InChIInChI=1S/C14H13BrNO2.Y/c1-3-16-13(7-6-12(15)14(16)18)11-5-4-10(17)8-9(11)2;/h4-6,8,17H,3H2,1-2H3;/q-1;
InChIKeyPOYAYQRBEXZUDI-UHFFFAOYSA-N
MW396.07 g/mol
LogP3.11
Rot. Bonds2

About 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium

5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium (PubChem CID 157387497) has the molecular formula C14H13BrNO2Y- and a molecular weight of 396.07 g/mol. Its IUPAC name is 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium
PubChem CID157387497
Molecular FormulaC14H13BrNO2Y-
Molecular Weight396.07 g/mol
Exact Mass394.92
IUPAC Name5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium
SMILESCCn1c(-c2ccc(O)cc2C)[c-]cc(Br)c1=O.[Y]
InChIInChI=1S/C14H13BrNO2.Y/c1-3-16-13(7-6-12(15)14(16)18)11-5-4-10(17)8-9(11)2;/h4-6,8,17H,3H2,1-2H3;/q-1;
InChIKeyPOYAYQRBEXZUDI-UHFFFAOYSA-N
XLogP3.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.07
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 160607048
2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158882413
2-(4-bromo-2-methylphenyl)-5-chloro-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159051688
5-chloro-2-(2,6-difluoro-4-hydroxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 161120361
2-(2-bromo-4-hydroxyphenyl)-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 157202717
1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450608
5-chloro-2-(4-chloro-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
CID 159462140
2-(2,4-dibromophenyl)-1,5-dimethyl-3H-pyridin-3-id-6-one;yttrium
CID 159944033
4-(1-ethylbenzimidazol-2-yl)-3-methylphenol
CID 136750847
2-(2-chloro-4-methoxyphenyl)-1-ethyl-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 158310514
1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451807
5-bromo-2-(2-bromo-4-methoxyphenyl)-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160848103

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium (CID 157387497) is 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium is CCn1c(-c2ccc(O)cc2C)[c-]cc(Br)c1=O.[Y].
What is the InChIKey of 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is POYAYQRBEXZUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrNO2.Y/c1-3-16-13(7-6-12(15)14(16)18)11-5-4-10(17)8-9(11)2;/h4-6,8,17H,3H2,1-2H3;/q-1;.
What are the key properties of 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium?
5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 396.07 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 157387497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).