6-bromo-7,8-difluoro-2H-isoquinolin-1-one

C9H4BrF2NO — CID 169118375

IUPAC6-bromo-7,8-difluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(Br)c(F)c(F)c12
InChIInChI=1S/C9H4BrF2NO/c10-5-3-4-1-2-13-9(14)6(4)8(12)7(5)11/h1-3H,(H,13,14)
InChIKeySIQXYDPSWOTQJE-UHFFFAOYSA-N
MW260.04 g/mol
LogP2.57
Rot. Bonds

About 6-bromo-7,8-difluoro-2H-isoquinolin-1-one

6-bromo-7,8-difluoro-2H-isoquinolin-1-one (PubChem CID 169118375) has the molecular formula C9H4BrF2NO and a molecular weight of 260.04 g/mol. Its IUPAC name is 6-bromo-7,8-difluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-7,8-difluoro-2H-isoquinolin-1-one
PubChem CID169118375
Molecular FormulaC9H4BrF2NO
Molecular Weight260.04 g/mol
Exact Mass258.94
IUPAC Name6-bromo-7,8-difluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(Br)c(F)c(F)c12
InChIInChI=1S/C9H4BrF2NO/c10-5-3-4-1-2-13-9(14)6(4)8(12)7(5)11/h1-3H,(H,13,14)
InChIKeySIQXYDPSWOTQJE-UHFFFAOYSA-N
XLogP2.57
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.04
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,8-dibromo-2H-isoquinolin-1-one
CID 146049016
7,8-difluoro-2H-isoquinolin-1-one
CID 101190154
6-bromo-7,8-difluoro-2-methylisoquinolin-1-one
CID 170048700
6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one
CID 118146386
6-methyl-2H-benzo[h]isoquinolin-1-one
CID 10465683
ethane;8-methyl-2H-isoquinolin-1-one
CID 142940495
6-(3,4-difluorophenyl)-8-methyl-2H-2,7-naphthyridin-1-one
CID 11959542
8-amino-6-methyl-2H-2,7-naphthyridin-1-one;ethane
CID 143841168
4-bromo-3-propan-2-yl-1H-pyridin-2-one
CID 130055296
6-chloro-8-(dimethylamino)-2H-2,7-naphthyridin-1-one
CID 163320790
6-amino-7-bromo-2H-isoquinolin-1-one
CID 59756577
6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one
CID 167965956

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,8-difluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-7,8-difluoro-2H-isoquinolin-1-one (CID 169118375) is 6-bromo-7,8-difluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-7,8-difluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-7,8-difluoro-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(Br)c(F)c(F)c12.
What is the InChIKey of 6-bromo-7,8-difluoro-2H-isoquinolin-1-one?
The InChIKey is SIQXYDPSWOTQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF2NO/c10-5-3-4-1-2-13-9(14)6(4)8(12)7(5)11/h1-3H,(H,13,14).
What are the key properties of 6-bromo-7,8-difluoro-2H-isoquinolin-1-one?
6-bromo-7,8-difluoro-2H-isoquinolin-1-one has a molecular weight of 260.04 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,8-difluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 169118375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).