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

C13H8Br2N2O4 — CID 62023265

IUPAC5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1ccccc1Br
InChIInChI=1S/C13H8Br2N2O4/c14-8-5-11(17(20)21)13(19)16(6-8)7-12(18)9-3-1-2-4-10(9)15/h1-6H,7H2
InChIKeyZTOXZUOZHKPINF-UHFFFAOYSA-N
MW416.03 g/mol
LogP3.16
Rot. Bonds4

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

5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62023265) has the molecular formula C13H8Br2N2O4 and a molecular weight of 416.03 g/mol. Its IUPAC name is 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62023265
Molecular FormulaC13H8Br2N2O4
Molecular Weight416.03 g/mol
Exact Mass413.89
IUPAC Name5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1ccccc1Br
InChIInChI=1S/C13H8Br2N2O4/c14-8-5-11(17(20)21)13(19)16(6-8)7-12(18)9-3-1-2-4-10(9)15/h1-6H,7H2
InChIKeyZTOXZUOZHKPINF-UHFFFAOYSA-N
XLogP3.16
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one
CID 62024742
tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate
CID 116662666
3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanal
CID 63040585
5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one
CID 82850076
5-bromo-1-[2-(diethylamino)ethyl]-3-nitropyridin-2-one
CID 86791789
5-bromo-1-[2-(2-fluorophenyl)-2-oxoethyl]-3-methylpyridin-2-one
CID 83133045
3-[2-(2-bromophenyl)-2-oxoethyl]-1,3-thiazol-2-one
CID 63312655
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62102296
1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928036
1-[(2-amino-3-pyridinyl)methyl]-5-bromo-3-nitropyridin-2-one
CID 55075626
1-[2-(2-bromophenyl)-2-oxoethyl]-3-methylimidazol-2-one
CID 80581218
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62023265) is 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one is O=C(Cn1cc(Br)cc([N+](=O)[O-])c1=O)c1ccccc1Br.
What is the InChIKey of 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is ZTOXZUOZHKPINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O4/c14-8-5-11(17(20)21)13(19)16(6-8)7-12(18)9-3-1-2-4-10(9)15/h1-6H,7H2.
What are the key properties of 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 416.03 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62023265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).