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

C13H11BrN2O4S — CID 115687185

IUPAC3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(Br)c2=O)c(C)s1
InChIInChI=1S/C13H11BrN2O4S/c1-7-3-10(8(2)21-7)12(17)6-15-5-9(16(19)20)4-11(14)13(15)18/h3-5H,6H2,1-2H3
InChIKeyLSDGVTZZIZJFTF-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.08
Rot. Bonds4

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

3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 115687185) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID115687185
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(Br)c2=O)c(C)s1
InChIInChI=1S/C13H11BrN2O4S/c1-7-3-10(8(2)21-7)12(17)6-15-5-9(16(19)20)4-11(14)13(15)18/h3-5H,6H2,1-2H3
InChIKeyLSDGVTZZIZJFTF-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

3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 104505911
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
N-benzyl-2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 71856381
3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088
3-bromo-5-nitro-1-(5-sulfanylpentyl)pyridin-2-one
CID 113420344
3-bromo-5-nitro-1-[2-(propylamino)ethyl]pyridin-2-one
CID 113420333
3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835302
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-fluoropyrimidine-2,4-dione
CID 60734724
1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone
CID 64639325

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 115687185) is 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one is Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(Br)c2=O)c(C)s1.
What is the InChIKey of 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is LSDGVTZZIZJFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-7-3-10(8(2)21-7)12(17)6-15-5-9(16(19)20)4-11(14)13(15)18/h3-5H,6H2,1-2H3.
What are the key properties of 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-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 3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 115687185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).