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

C13H11BrN2O4S — CID 62023079

IUPAC5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESCCc1ccc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1
InChIInChI=1S/C13H11BrN2O4S/c1-2-9-3-4-12(21-9)11(17)7-15-6-8(14)5-10(13(15)18)16(19)20/h3-6H,2,7H2,1H3
InChIKeySHVIQTHYHJQJLF-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.03
Rot. Bonds5

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

5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62023079) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62023079
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESCCc1ccc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1
InChIInChI=1S/C13H11BrN2O4S/c1-2-9-3-4-12(21-9)11(17)7-15-6-8(14)5-10(13(15)18)16(19)20/h3-6H,2,7H2,1H3
InChIKeySHVIQTHYHJQJLF-UHFFFAOYSA-N
XLogP3.03
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.03
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-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62023079) is 5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one is CCc1ccc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1.
What is the InChIKey of 5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is SHVIQTHYHJQJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-2-9-3-4-12(21-9)11(17)7-15-6-8(14)5-10(13(15)18)16(19)20/h3-6H,2,7H2,1H3.
What are the key properties of 5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
5-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 371.21 g/mol, XLogP of 3.03, 5 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-ethylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62023079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).