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

C11H6Br2N2O4S — CID 62102296

IUPAC1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H6Br2N2O4S/c12-9-4-6(10(13)20-9)8(16)5-14-3-1-2-7(11(14)17)15(18)19/h1-4H,5H2
InChIKeyQGXXYCIHPYDOKZ-UHFFFAOYSA-N
MW422.05 g/mol
LogP3.23
Rot. Bonds4

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

1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62102296) has the molecular formula C11H6Br2N2O4S and a molecular weight of 422.05 g/mol. Its IUPAC name is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62102296
Molecular FormulaC11H6Br2N2O4S
Molecular Weight422.05 g/mol
Exact Mass419.84
IUPAC Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H6Br2N2O4S/c12-9-4-6(10(13)20-9)8(16)5-14-3-1-2-7(11(14)17)15(18)19/h1-4H,5H2
InChIKeyQGXXYCIHPYDOKZ-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62102296) is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one is O=C(Cn1cccc([N+](=O)[O-])c1=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is QGXXYCIHPYDOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2N2O4S/c12-9-4-6(10(13)20-9)8(16)5-14-3-1-2-7(11(14)17)15(18)19/h1-4H,5H2.
What are the key properties of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
1-[2-(2,5-dibromothiophen-3-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 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62102296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).