1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one

C12H9BrN2O4S — CID 79355533

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CC(=O)c2sccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O4S/c1-7-4-11(17)14(5-9(7)15(18)19)6-10(16)12-8(13)2-3-20-12/h2-5H,6H2,1H3
InChIKeyZARYXARBRSSIJM-UHFFFAOYSA-N
MW357.19 g/mol
LogP2.77
Rot. Bonds4

About 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 79355533) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
PubChem CID79355533
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CC(=O)c2sccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O4S/c1-7-4-11(17)14(5-9(7)15(18)19)6-10(16)12-8(13)2-3-20-12/h2-5H,6H2,1H3
InChIKeyZARYXARBRSSIJM-UHFFFAOYSA-N
XLogP2.77
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.77
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-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80602358
4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
CID 167981187
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
CID 103072687
ethyl 2-(4-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 169214337
1-(3-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289995
1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766248
1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201861
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
CID 47443101
1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43794700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one (CID 79355533) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(CC(=O)c2sccc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is ZARYXARBRSSIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c1-7-4-11(17)14(5-9(7)15(18)19)6-10(16)12-8(13)2-3-20-12/h2-5H,6H2,1H3.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 357.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 79355533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).