3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one

C11H6BrCl2N3O3 — CID 116519285

IUPAC3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one
SMILESO=c1c(Br)cn(Cc2cnc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H6BrCl2N3O3/c12-7-4-16(5-9(11(7)18)17(19)20)3-6-2-15-10(14)1-8(6)13/h1-2,4-5H,3H2
InChIKeyFGIONQQLYYEXIJ-UHFFFAOYSA-N
MW379.00 g/mol
LogP3.27
Rot. Bonds3

About 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one

3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one (PubChem CID 116519285) has the molecular formula C11H6BrCl2N3O3 and a molecular weight of 379.00 g/mol. Its IUPAC name is 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one.

Molecular Properties

Compound Name3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one
PubChem CID116519285
Molecular FormulaC11H6BrCl2N3O3
Molecular Weight379.00 g/mol
Exact Mass376.90
IUPAC Name3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one
SMILESO=c1c(Br)cn(Cc2cnc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H6BrCl2N3O3/c12-7-4-16(5-9(11(7)18)17(19)20)3-6-2-15-10(14)1-8(6)13/h1-2,4-5H,3H2
InChIKeyFGIONQQLYYEXIJ-UHFFFAOYSA-N
XLogP3.27
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.00
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one (CID 116519285) is 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one is O=c1c(Br)cn(Cc2cnc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one?
The InChIKey is FGIONQQLYYEXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2N3O3/c12-7-4-16(5-9(11(7)18)17(19)20)3-6-2-15-10(14)1-8(6)13/h1-2,4-5H,3H2.
What are the key properties of 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one?
3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one has a molecular weight of 379.00 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one is sourced from PubChem (CID 116519285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).