3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one

C9H9BrN2O4 — CID 115687189

IUPAC3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
SMILESCCC(=O)Cn1cc([N+](=O)[O-])cc(Br)c1=O
InChIInChI=1S/C9H9BrN2O4/c1-2-7(13)5-11-4-6(12(15)16)3-8(10)9(11)14/h3-4H,2,5H2,1H3
InChIKeyKDPSGZYQWKXCCE-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.50
Rot. Bonds4

About 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one

3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one (PubChem CID 115687189) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.08 g/mol. Its IUPAC name is 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
PubChem CID115687189
Molecular FormulaC9H9BrN2O4
Molecular Weight289.08 g/mol
Exact Mass287.97
IUPAC Name3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
SMILESCCC(=O)Cn1cc([N+](=O)[O-])cc(Br)c1=O
InChIInChI=1S/C9H9BrN2O4/c1-2-7(13)5-11-4-6(12(15)16)3-8(10)9(11)14/h3-4H,2,5H2,1H3
InChIKeyKDPSGZYQWKXCCE-UHFFFAOYSA-N
XLogP1.50
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.50
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'}

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Related Compounds

ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687185
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 104505911
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
3-bromo-5-nitro-1-[2-(propylamino)ethyl]pyridin-2-one
CID 113420333
3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088
3-bromo-5-nitro-1-(5-sulfanylpentyl)pyridin-2-one
CID 113420344
N-benzyl-2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 71856381
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
6-(3-bromo-5-nitro-2-oxo-1-pyridinyl)hexanehydrazide
CID 104506054
6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 104505527

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one?
The IUPAC name of 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one (CID 115687189) is 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one?
The canonical SMILES for 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one is CCC(=O)Cn1cc([N+](=O)[O-])cc(Br)c1=O.
What is the InChIKey of 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one?
The InChIKey is KDPSGZYQWKXCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c1-2-7(13)5-11-4-6(12(15)16)3-8(10)9(11)14/h3-4H,2,5H2,1H3.
What are the key properties of 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one?
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one has a molecular weight of 289.08 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one is sourced from PubChem (CID 115687189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).