7-bromo-5-fluoro-2H-cinnolin-3-one

C8H4BrFN2O — CID 142492321

IUPAC7-bromo-5-fluoro-2H-cinnolin-3-one
SMILESO=c1cc2c(F)cc(Br)cc2n[nH]1
InChIInChI=1S/C8H4BrFN2O/c9-4-1-6(10)5-3-8(13)12-11-7(5)2-4/h1-3H,(H,12,13)
InChIKeyBXYWSKOZMWPHSG-UHFFFAOYSA-N
MW243.03 g/mol
LogP1.82
Rot. Bonds

About 7-bromo-5-fluoro-2H-cinnolin-3-one

7-bromo-5-fluoro-2H-cinnolin-3-one (PubChem CID 142492321) has the molecular formula C8H4BrFN2O and a molecular weight of 243.03 g/mol. Its IUPAC name is 7-bromo-5-fluoro-2H-cinnolin-3-one.

Molecular Properties

Compound Name7-bromo-5-fluoro-2H-cinnolin-3-one
PubChem CID142492321
Molecular FormulaC8H4BrFN2O
Molecular Weight243.03 g/mol
Exact Mass241.95
IUPAC Name7-bromo-5-fluoro-2H-cinnolin-3-one
SMILESO=c1cc2c(F)cc(Br)cc2n[nH]1
InChIInChI=1S/C8H4BrFN2O/c9-4-1-6(10)5-3-8(13)12-11-7(5)2-4/h1-3H,(H,12,13)
InChIKeyBXYWSKOZMWPHSG-UHFFFAOYSA-N
XLogP1.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-2H-cinnolin-3-one?
The IUPAC name of 7-bromo-5-fluoro-2H-cinnolin-3-one (CID 142492321) is 7-bromo-5-fluoro-2H-cinnolin-3-one.
What is the SMILES notation for 7-bromo-5-fluoro-2H-cinnolin-3-one?
The canonical SMILES for 7-bromo-5-fluoro-2H-cinnolin-3-one is O=c1cc2c(F)cc(Br)cc2n[nH]1.
What is the InChIKey of 7-bromo-5-fluoro-2H-cinnolin-3-one?
The InChIKey is BXYWSKOZMWPHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFN2O/c9-4-1-6(10)5-3-8(13)12-11-7(5)2-4/h1-3H,(H,12,13).
What are the key properties of 7-bromo-5-fluoro-2H-cinnolin-3-one?
7-bromo-5-fluoro-2H-cinnolin-3-one has a molecular weight of 243.03 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-2H-cinnolin-3-one is sourced from PubChem (CID 142492321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).