4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C17H17BrN2O3 — CID 168587101

IUPAC4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(Br)c1OCC
InChIInChI=1S/C17H17BrN2O3/c1-4-22-15-8-11(7-14(18)16(15)23-5-2)12-6-10(3)20-17(21)13(12)9-19/h6-8H,4-5H2,1-3H3,(H,20,21)
InChIKeyBNHATJPZBLHGRX-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.78
Rot. Bonds5

About 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168587101) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168587101
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(Br)c1OCC
InChIInChI=1S/C17H17BrN2O3/c1-4-22-15-8-11(7-14(18)16(15)23-5-2)12-6-10(3)20-17(21)13(12)9-19/h6-8H,4-5H2,1-3H3,(H,20,21)
InChIKeyBNHATJPZBLHGRX-UHFFFAOYSA-N
XLogP3.78
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate
CID 168586465
4-(3-bromo-5-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586753
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586963
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586990
4-(3,5-dimethyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586687
2-amino-4-[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395044
4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586305
2-[2-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168586173
4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586138
4-(4-bromo-3-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587197

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168587101) is 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(Br)c1OCC.
What is the InChIKey of 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is BNHATJPZBLHGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-4-22-15-8-11(7-14(18)16(15)23-5-2)12-6-10(3)20-17(21)13(12)9-19/h6-8H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 377.24 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168587101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).