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

C11H6Br2N2O4S — CID 62022896

IUPAC5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1ccc(Br)s1
InChIInChI=1S/C11H6Br2N2O4S/c12-6-3-7(15(18)19)11(17)14(4-6)5-8(16)9-1-2-10(13)20-9/h1-4H,5H2
InChIKeyGVPWFHHDKXCQIS-UHFFFAOYSA-N
MW422.05 g/mol
LogP3.23
Rot. Bonds4

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

5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62022896) has the molecular formula C11H6Br2N2O4S and a molecular weight of 422.05 g/mol. Its IUPAC name is 5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62022896
Molecular FormulaC11H6Br2N2O4S
Molecular Weight422.05 g/mol
Exact Mass419.84
IUPAC Name5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1ccc(Br)s1
InChIInChI=1S/C11H6Br2N2O4S/c12-6-3-7(15(18)19)11(17)14(4-6)5-8(16)9-1-2-10(13)20-9/h1-4H,5H2
InChIKeyGVPWFHHDKXCQIS-UHFFFAOYSA-N
XLogP3.23
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.05
LogP ≤ 53.23
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-Bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319875
1-[2-(5-Bromothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632246
1-[2-(5-Bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 17393742
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-(5-Bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one
CID 55160917
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 55733448
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 55841146
5-Nitro-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-2-one
CID 60644507
5-Bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]pyridin-2-one
CID 60665673
1-[2-(2,5-Dibromothiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 60705033
1-[2-(3-Bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 60779030

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62022896) is 5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one is O=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is GVPWFHHDKXCQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2N2O4S/c12-6-3-7(15(18)19)11(17)14(4-6)5-8(16)9-1-2-10(13)20-9/h1-4H,5H2.
What are the key properties of 5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
5-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 422.05 g/mol, XLogP of 3.23, 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-(5-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62022896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).