5-bromo-1-cyclobutyl-3-nitropyridin-2-one

C9H9BrN2O3 — CID 136544612

IUPAC5-bromo-1-cyclobutyl-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1C1CCC1
InChIInChI=1S/C9H9BrN2O3/c10-6-4-8(12(14)15)9(13)11(5-6)7-2-1-3-7/h4-5,7H,1-3H2
InChIKeyUCRMADDTLYUQCF-UHFFFAOYSA-N
MW273.09 g/mol
LogP2.24
Rot. Bonds2

About 5-bromo-1-cyclobutyl-3-nitropyridin-2-one

5-bromo-1-cyclobutyl-3-nitropyridin-2-one (PubChem CID 136544612) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 5-bromo-1-cyclobutyl-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-cyclobutyl-3-nitropyridin-2-one
PubChem CID136544612
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name5-bromo-1-cyclobutyl-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1C1CCC1
InChIInChI=1S/C9H9BrN2O3/c10-6-4-8(12(14)15)9(13)11(5-6)7-2-1-3-7/h4-5,7H,1-3H2
InChIKeyUCRMADDTLYUQCF-UHFFFAOYSA-N
XLogP2.24
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclobutyl-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-cyclobutyl-3-nitropyridin-2-one (CID 136544612) is 5-bromo-1-cyclobutyl-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-cyclobutyl-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-cyclobutyl-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cc(Br)cn1C1CCC1.
What is the InChIKey of 5-bromo-1-cyclobutyl-3-nitropyridin-2-one?
The InChIKey is UCRMADDTLYUQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-6-4-8(12(14)15)9(13)11(5-6)7-2-1-3-7/h4-5,7H,1-3H2.
What are the key properties of 5-bromo-1-cyclobutyl-3-nitropyridin-2-one?
5-bromo-1-cyclobutyl-3-nitropyridin-2-one has a molecular weight of 273.09 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-cyclobutyl-3-nitropyridin-2-one is sourced from PubChem (CID 136544612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).