6-bromo-7,8-difluoro-2-methylisoquinolin-1-one

C10H6BrF2NO — CID 170048700

IUPAC6-bromo-7,8-difluoro-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(Br)c(F)c(F)c2c1=O
InChIInChI=1S/C10H6BrF2NO/c1-14-3-2-5-4-6(11)8(12)9(13)7(5)10(14)15/h2-4H,1H3
InChIKeyVBMPBRBKMHQQJA-UHFFFAOYSA-N
MW274.06 g/mol
LogP2.58
Rot. Bonds

About 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one

6-bromo-7,8-difluoro-2-methylisoquinolin-1-one (PubChem CID 170048700) has the molecular formula C10H6BrF2NO and a molecular weight of 274.06 g/mol. Its IUPAC name is 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-7,8-difluoro-2-methylisoquinolin-1-one
PubChem CID170048700
Molecular FormulaC10H6BrF2NO
Molecular Weight274.06 g/mol
Exact Mass272.96
IUPAC Name6-bromo-7,8-difluoro-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(Br)c(F)c(F)c2c1=O
InChIInChI=1S/C10H6BrF2NO/c1-14-3-2-5-4-6(11)8(12)9(13)7(5)10(14)15/h2-4H,1H3
InChIKeyVBMPBRBKMHQQJA-UHFFFAOYSA-N
XLogP2.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one?
The IUPAC name of 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one (CID 170048700) is 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one is Cn1ccc2cc(Br)c(F)c(F)c2c1=O.
What is the InChIKey of 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one?
The InChIKey is VBMPBRBKMHQQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO/c1-14-3-2-5-4-6(11)8(12)9(13)7(5)10(14)15/h2-4H,1H3.
What are the key properties of 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one?
6-bromo-7,8-difluoro-2-methylisoquinolin-1-one has a molecular weight of 274.06 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,8-difluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 170048700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).