6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one

C15H10BrNO3 — CID 2538367

IUPAC6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one
SMILESCc1c(-c2cc[n+]([O-])cc2)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C15H10BrNO3/c1-9-14(18)12-8-11(16)2-3-13(12)20-15(9)10-4-6-17(19)7-5-10/h2-8H,1H3
InChIKeyBVFFIXUJLDPCNT-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.16
Rot. Bonds1

About 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one

6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one (PubChem CID 2538367) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one.

Molecular Properties

Compound Name6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one
PubChem CID2538367
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one
SMILESCc1c(-c2cc[n+]([O-])cc2)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C15H10BrNO3/c1-9-14(18)12-8-11(16)2-3-13(12)20-15(9)10-4-6-17(19)7-5-10/h2-8H,1H3
InChIKeyBVFFIXUJLDPCNT-UHFFFAOYSA-N
XLogP3.16
TPSA57.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one?
The IUPAC name of 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one (CID 2538367) is 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one.
What is the SMILES notation for 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one?
The canonical SMILES for 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one is Cc1c(-c2cc[n+]([O-])cc2)oc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one?
The InChIKey is BVFFIXUJLDPCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c1-9-14(18)12-8-11(16)2-3-13(12)20-15(9)10-4-6-17(19)7-5-10/h2-8H,1H3.
What are the key properties of 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one?
6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one has a molecular weight of 332.15 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one is sourced from PubChem (CID 2538367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).