6-bromo-2,3-dihydro-1H-cinnolin-4-one

C8H7BrN2O — CID 22934636

IUPAC6-bromo-2,3-dihydro-1H-cinnolin-4-one
SMILESO=C1CNNc2ccc(Br)cc21
InChIInChI=1S/C8H7BrN2O/c9-5-1-2-7-6(3-5)8(12)4-10-11-7/h1-3,10-11H,4H2
InChIKeyVVOKFMLBKCBPNE-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.56
Rot. Bonds

About 6-bromo-2,3-dihydro-1H-cinnolin-4-one

6-bromo-2,3-dihydro-1H-cinnolin-4-one (PubChem CID 22934636) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 6-bromo-2,3-dihydro-1H-cinnolin-4-one.

Molecular Properties

Compound Name6-bromo-2,3-dihydro-1H-cinnolin-4-one
PubChem CID22934636
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name6-bromo-2,3-dihydro-1H-cinnolin-4-one
SMILESO=C1CNNc2ccc(Br)cc21
InChIInChI=1S/C8H7BrN2O/c9-5-1-2-7-6(3-5)8(12)4-10-11-7/h1-3,10-11H,4H2
InChIKeyVVOKFMLBKCBPNE-UHFFFAOYSA-N
XLogP1.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydro-1H-cinnolin-4-one?
The IUPAC name of 6-bromo-2,3-dihydro-1H-cinnolin-4-one (CID 22934636) is 6-bromo-2,3-dihydro-1H-cinnolin-4-one.
What is the SMILES notation for 6-bromo-2,3-dihydro-1H-cinnolin-4-one?
The canonical SMILES for 6-bromo-2,3-dihydro-1H-cinnolin-4-one is O=C1CNNc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2,3-dihydro-1H-cinnolin-4-one?
The InChIKey is VVOKFMLBKCBPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c9-5-1-2-7-6(3-5)8(12)4-10-11-7/h1-3,10-11H,4H2.
What are the key properties of 6-bromo-2,3-dihydro-1H-cinnolin-4-one?
6-bromo-2,3-dihydro-1H-cinnolin-4-one has a molecular weight of 227.06 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydro-1H-cinnolin-4-one is sourced from PubChem (CID 22934636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).