5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one

C8H7BrN2O4 — CID 61227358

IUPAC5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CC1CO1
InChIInChI=1S/C8H7BrN2O4/c9-5-1-7(11(13)14)8(12)10(2-5)3-6-4-15-6/h1-2,6H,3-4H2
InChIKeyKMGZEQXXTDSYRY-UHFFFAOYSA-N
MW275.06 g/mol
LogP0.92
Rot. Bonds3

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

5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one (PubChem CID 61227358) has the molecular formula C8H7BrN2O4 and a molecular weight of 275.06 g/mol. Its IUPAC name is 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one
PubChem CID61227358
Molecular FormulaC8H7BrN2O4
Molecular Weight275.06 g/mol
Exact Mass273.96
IUPAC Name5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CC1CO1
InChIInChI=1S/C8H7BrN2O4/c9-5-1-7(11(13)14)8(12)10(2-5)3-6-4-15-6/h1-2,6H,3-4H2
InChIKeyKMGZEQXXTDSYRY-UHFFFAOYSA-N
XLogP0.92
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 50.92
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one?
The IUPAC name of 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one (CID 61227358) is 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one.
What is the SMILES notation for 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one is O=c1c([N+](=O)[O-])cc(Br)cn1CC1CO1.
What is the InChIKey of 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one?
The InChIKey is KMGZEQXXTDSYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O4/c9-5-1-7(11(13)14)8(12)10(2-5)3-6-4-15-6/h1-2,6H,3-4H2.
What are the key properties of 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one?
5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one has a molecular weight of 275.06 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-1-(oxiran-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 61227358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).