2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one

C12H6BrFN2O — CID 58167979

IUPAC2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one
SMILESO=c1[nH]c2ncc(Br)cc2c2cc(F)ccc12
InChIInChI=1S/C12H6BrFN2O/c13-6-3-10-9-4-7(14)1-2-8(9)12(17)16-11(10)15-5-6/h1-5H,(H,15,16,17)
InChIKeyYXULORDTEZBGKJ-UHFFFAOYSA-N
MW293.10 g/mol
LogP2.98
Rot. Bonds

About 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one

2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one (PubChem CID 58167979) has the molecular formula C12H6BrFN2O and a molecular weight of 293.10 g/mol. Its IUPAC name is 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one.

Molecular Properties

Compound Name2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one
PubChem CID58167979
Molecular FormulaC12H6BrFN2O
Molecular Weight293.10 g/mol
Exact Mass291.96
IUPAC Name2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one
SMILESO=c1[nH]c2ncc(Br)cc2c2cc(F)ccc12
InChIInChI=1S/C12H6BrFN2O/c13-6-3-10-9-4-7(14)1-2-8(9)12(17)16-11(10)15-5-6/h1-5H,(H,15,16,17)
InChIKeyYXULORDTEZBGKJ-UHFFFAOYSA-N
XLogP2.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one?
The IUPAC name of 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one (CID 58167979) is 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one.
What is the SMILES notation for 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one?
The canonical SMILES for 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one is O=c1[nH]c2ncc(Br)cc2c2cc(F)ccc12.
What is the InChIKey of 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one?
The InChIKey is YXULORDTEZBGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2O/c13-6-3-10-9-4-7(14)1-2-8(9)12(17)16-11(10)15-5-6/h1-5H,(H,15,16,17).
What are the key properties of 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one?
2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one has a molecular weight of 293.10 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-fluoro-5H-benzo[c][1,8]naphthyridin-6-one is sourced from PubChem (CID 58167979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).