6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one

C6H3BrF2N2O3 — CID 118990953

IUPAC6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]c(Br)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H3BrF2N2O3/c7-4-2(5(8)9)1-3(11(13)14)6(12)10-4/h1,5H,(H,10,12)
InChIKeyVVOQNWIMMZUMFC-UHFFFAOYSA-N
MW269.00 g/mol
LogP1.98
Rot. Bonds2

About 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one

6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one (PubChem CID 118990953) has the molecular formula C6H3BrF2N2O3 and a molecular weight of 269.00 g/mol. Its IUPAC name is 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one
PubChem CID118990953
Molecular FormulaC6H3BrF2N2O3
Molecular Weight269.00 g/mol
Exact Mass267.93
IUPAC Name6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]c(Br)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H3BrF2N2O3/c7-4-2(5(8)9)1-3(11(13)14)6(12)10-4/h1,5H,(H,10,12)
InChIKeyVVOQNWIMMZUMFC-UHFFFAOYSA-N
XLogP1.98
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.00
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one?
The IUPAC name of 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one (CID 118990953) is 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one is O=c1[nH]c(Br)c(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one?
The InChIKey is VVOQNWIMMZUMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF2N2O3/c7-4-2(5(8)9)1-3(11(13)14)6(12)10-4/h1,5H,(H,10,12).
What are the key properties of 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one?
6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one has a molecular weight of 269.00 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 118990953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).