5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one

C13H11BrN2O4S — CID 62023081

IUPAC5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)c(C)s1
InChIInChI=1S/C13H11BrN2O4S/c1-7-3-10(8(2)21-7)12(17)6-15-5-9(14)4-11(13(15)18)16(19)20/h3-5H,6H2,1-2H3
InChIKeyGRSKXYJBBREWKY-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.08
Rot. Bonds4

About 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one

5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62023081) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62023081
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)c(C)s1
InChIInChI=1S/C13H11BrN2O4S/c1-7-3-10(8(2)21-7)12(17)6-15-5-9(14)4-11(13(15)18)16(19)20/h3-5H,6H2,1-2H3
InChIKeyGRSKXYJBBREWKY-UHFFFAOYSA-N
XLogP3.08
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.08
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

5-Nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile
CID 8632243
1-[2-(5-Bromothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632246
1-[2-(5-Ethylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632521
1-[2-(5-Methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632562
1-[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632569
1-[2-(5-Bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 17393742
1-[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 17411171
1-[2-(5-Methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 18127616
1-[2-(5-Ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 24569211
1-[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one
CID 55158024
5-Nitro-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-2-one
CID 60644507
5-Bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one
CID 60665450

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62023081) is 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one is Cc1cc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)c(C)s1.
What is the InChIKey of 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is GRSKXYJBBREWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-7-3-10(8(2)21-7)12(17)6-15-5-9(14)4-11(13(15)18)16(19)20/h3-5H,6H2,1-2H3.
What are the key properties of 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 371.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62023081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).