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

C11H7BrN2O4S — CID 80602358

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one
SMILESO=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1sccc1Br
InChIInChI=1S/C11H7BrN2O4S/c12-7-2-4-19-11(7)10(16)6-13-3-1-9(15)8(5-13)14(17)18/h1-5H,6H2
InChIKeyIGTGBBVAKYJYCY-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.46
Rot. Bonds4

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

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one (PubChem CID 80602358) has the molecular formula C11H7BrN2O4S and a molecular weight of 343.16 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one
PubChem CID80602358
Molecular FormulaC11H7BrN2O4S
Molecular Weight343.16 g/mol
Exact Mass341.93
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one
SMILESO=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1sccc1Br
InChIInChI=1S/C11H7BrN2O4S/c12-7-2-4-19-11(7)10(16)6-13-3-1-9(15)8(5-13)14(17)18/h1-5H,6H2
InChIKeyIGTGBBVAKYJYCY-UHFFFAOYSA-N
XLogP2.46
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.46
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'}

Analyze 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one (CID 80602358) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one is O=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1sccc1Br.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one?
The InChIKey is IGTGBBVAKYJYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O4S/c12-7-2-4-19-11(7)10(16)6-13-3-1-9(15)8(5-13)14(17)18/h1-5H,6H2.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one has a molecular weight of 343.16 g/mol, XLogP of 2.46, 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]-3-nitropyridin-4-one is sourced from PubChem (CID 80602358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).