5-bromoisoquinoline-1-carboxylic acid

C10H6BrNO2 — CID 71303705

IUPAC5-bromoisoquinoline-1-carboxylic acid
SMILESO=C(O)c1nccc2c(Br)cccc12
InChIInChI=1S/C10H6BrNO2/c11-8-3-1-2-7-6(8)4-5-12-9(7)10(13)14/h1-5H,(H,13,14)
InChIKeyAFXXNDCVWRDKAK-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.70
Rot. Bonds1

About 5-bromoisoquinoline-1-carboxylic acid

5-bromoisoquinoline-1-carboxylic acid (PubChem CID 71303705) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is 5-bromoisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-bromoisoquinoline-1-carboxylic acid
PubChem CID71303705
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name5-bromoisoquinoline-1-carboxylic acid
SMILESO=C(O)c1nccc2c(Br)cccc12
InChIInChI=1S/C10H6BrNO2/c11-8-3-1-2-7-6(8)4-5-12-9(7)10(13)14/h1-5H,(H,13,14)
InChIKeyAFXXNDCVWRDKAK-UHFFFAOYSA-N
XLogP2.70
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-7-methylisoquinoline-1-carboxylic acid
CID 82572033
5-bromo-7-methoxyisoquinoline-1-carboxylic acid
CID 125426673
4-(5-bromoisoquinolin-1-yl)oxybenzoic acid
CID 106541777
4-bromo-3-phenylmethoxypyridine-2-carboxylic acid;methane
CID 145157389
4-bromoquinoline-8-carboxylic acid
CID 71742974
2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
CID 106535952
2-(5-bromoisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid
CID 106536860
5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid
CID 82571623
1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
CID 106536146
1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 106536499
4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid
CID 106536465
2-[(5-bromoisoquinolin-1-yl)amino]propanamide
CID 106537590

Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinoline-1-carboxylic acid?
The IUPAC name of 5-bromoisoquinoline-1-carboxylic acid (CID 71303705) is 5-bromoisoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-bromoisoquinoline-1-carboxylic acid?
The canonical SMILES for 5-bromoisoquinoline-1-carboxylic acid is O=C(O)c1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromoisoquinoline-1-carboxylic acid?
The InChIKey is AFXXNDCVWRDKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-8-3-1-2-7-6(8)4-5-12-9(7)10(13)14/h1-5H,(H,13,14).
What are the key properties of 5-bromoisoquinoline-1-carboxylic acid?
5-bromoisoquinoline-1-carboxylic acid has a molecular weight of 252.07 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoisoquinoline-1-carboxylic acid is sourced from PubChem (CID 71303705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).