3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one

C13H11BrN2O4S — CID 115701820

IUPAC3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one
SMILESCCc1ccc(C(=O)Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H11BrN2O4S/c1-2-8-3-4-12(21-8)11(17)7-15-5-9(14)13(18)10(6-15)16(19)20/h3-6H,2,7H2,1H3
InChIKeyXZAWSRDBHHLEOI-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.03
Rot. Bonds5

About 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one

3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one (PubChem CID 115701820) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one.

Molecular Properties

Compound Name3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one
PubChem CID115701820
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one
SMILESCCc1ccc(C(=O)Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H11BrN2O4S/c1-2-8-3-4-12(21-8)11(17)7-15-5-9(14)13(18)10(6-15)16(19)20/h3-6H,2,7H2,1H3
InChIKeyXZAWSRDBHHLEOI-UHFFFAOYSA-N
XLogP3.03
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63800123
1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 62023275
3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
CID 103072915
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261
3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
CID 86791788
3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
CID 103961694
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
CID 18194948
1-(5-ethylthiophen-2-yl)-2-pyrrolidin-1-ylethanone
CID 43227597
2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
CID 103961620
2-(2-chloro-6-nitrophenoxy)-1-(5-ethylthiophen-2-yl)ethanone
CID 103764386
5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
CID 103961673
3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 62024336

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one (CID 115701820) is 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one is CCc1ccc(C(=O)Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one?
The InChIKey is XZAWSRDBHHLEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-2-8-3-4-12(21-8)11(17)7-15-5-9(14)13(18)10(6-15)16(19)20/h3-6H,2,7H2,1H3.
What are the key properties of 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one?
3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one has a molecular weight of 371.21 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one is sourced from PubChem (CID 115701820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).