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

C11H5BrCl2N2O4S — CID 62024919

IUPAC5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H5BrCl2N2O4S/c12-5-1-7(16(19)20)11(18)15(3-5)4-8(17)6-2-9(13)21-10(6)14/h1-3H,4H2
InChIKeyHSJUECYLKDHCGJ-UHFFFAOYSA-N
MW412.05 g/mol
LogP3.77
Rot. Bonds4

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

5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62024919) has the molecular formula C11H5BrCl2N2O4S and a molecular weight of 412.05 g/mol. Its IUPAC name is 5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62024919
Molecular FormulaC11H5BrCl2N2O4S
Molecular Weight412.05 g/mol
Exact Mass409.85
IUPAC Name5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H5BrCl2N2O4S/c12-5-1-7(16(19)20)11(18)15(3-5)4-8(17)6-2-9(13)21-10(6)14/h1-3H,4H2
InChIKeyHSJUECYLKDHCGJ-UHFFFAOYSA-N
XLogP3.77
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.05
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62024919) is 5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one is O=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is HSJUECYLKDHCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrCl2N2O4S/c12-5-1-7(16(19)20)11(18)15(3-5)4-8(17)6-2-9(13)21-10(6)14/h1-3H,4H2.
What are the key properties of 5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one?
5-bromo-1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 412.05 g/mol, XLogP of 3.77, 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-dichlorothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62024919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).