3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one

C13H8BrIN2O4 — CID 104505911

IUPAC3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])cc(Br)c1=O)c1ccc(I)cc1
InChIInChI=1S/C13H8BrIN2O4/c14-11-5-10(17(20)21)6-16(13(11)19)7-12(18)8-1-3-9(15)4-2-8/h1-6H,7H2
InChIKeyNCCCMJQQKCCWAD-UHFFFAOYSA-N
MW463.03 g/mol
LogP3.01
Rot. Bonds4

About 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one

3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 104505911) has the molecular formula C13H8BrIN2O4 and a molecular weight of 463.03 g/mol. Its IUPAC name is 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID104505911
Molecular FormulaC13H8BrIN2O4
Molecular Weight463.03 g/mol
Exact Mass461.87
IUPAC Name3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])cc(Br)c1=O)c1ccc(I)cc1
InChIInChI=1S/C13H8BrIN2O4/c14-11-5-10(17(20)21)6-16(13(11)19)7-12(18)8-1-3-9(15)4-2-8/h1-6H,7H2
InChIKeyNCCCMJQQKCCWAD-UHFFFAOYSA-N
XLogP3.01
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687185
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 104505527
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63800122
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930
N-benzyl-2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 71856381
3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
3-bromo-5-nitro-1-(5-sulfanylpentyl)pyridin-2-one
CID 113420344

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one (CID 104505911) is 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one is O=C(Cn1cc([N+](=O)[O-])cc(Br)c1=O)c1ccc(I)cc1.
What is the InChIKey of 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is NCCCMJQQKCCWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIN2O4/c14-11-5-10(17(20)21)6-16(13(11)19)7-12(18)8-1-3-9(15)4-2-8/h1-6H,7H2.
What are the key properties of 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one?
3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 463.03 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 104505911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).