8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid

C10H5BrFNO3 — CID 114517726

IUPAC8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)ccc(Br)c2c(=O)[nH]1
InChIInChI=1S/C10H5BrFNO3/c11-5-1-2-6(12)4-3-7(10(15)16)13-9(14)8(4)5/h1-3H,(H,13,14)(H,15,16)
InChIKeyLUMXJSLONSRLAF-UHFFFAOYSA-N
MW286.06 g/mol
LogP2.13
Rot. Bonds1

About 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid

8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid (PubChem CID 114517726) has the molecular formula C10H5BrFNO3 and a molecular weight of 286.06 g/mol. Its IUPAC name is 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
PubChem CID114517726
Molecular FormulaC10H5BrFNO3
Molecular Weight286.06 g/mol
Exact Mass284.94
IUPAC Name8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)ccc(Br)c2c(=O)[nH]1
InChIInChI=1S/C10H5BrFNO3/c11-5-1-2-6(12)4-3-7(10(15)16)13-9(14)8(4)5/h1-3H,(H,13,14)(H,15,16)
InChIKeyLUMXJSLONSRLAF-UHFFFAOYSA-N
XLogP2.13
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517714
5-bromo-7-chloro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517731
5-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylic acid
CID 114553149
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
4-amino-7-fluoro-1H-indole-2-carboxylic acid
CID 82401505
8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517698
4-bromo-6-fluoro-1H-indole-2-carboxylic acid
CID 83901550
4-ethyl-7-fluoro-1H-indole-2-carboxylic acid
CID 132842983
7-bromo-4-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 125457533
4-bromo-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 22474090
3-bromo-6-fluorophthalic acid
CID 164890532
6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517705

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The IUPAC name of 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid (CID 114517726) is 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid is O=C(O)c1cc2c(F)ccc(Br)c2c(=O)[nH]1.
What is the InChIKey of 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The InChIKey is LUMXJSLONSRLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNO3/c11-5-1-2-6(12)4-3-7(10(15)16)13-9(14)8(4)5/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid has a molecular weight of 286.06 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 114517726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).