1-chloro-5-hydroxyisoquinoline-6-carboxylic acid

C10H6ClNO3 — CID 84688765

IUPAC1-chloro-5-hydroxyisoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cl)nccc2c1O
InChIInChI=1S/C10H6ClNO3/c11-9-6-1-2-7(10(14)15)8(13)5(6)3-4-12-9/h1-4,13H,(H,14,15)
InChIKeyWZYMDXIQJNYYGK-UHFFFAOYSA-N
MW223.62 g/mol
LogP2.29
Rot. Bonds1

About 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid

1-chloro-5-hydroxyisoquinoline-6-carboxylic acid (PubChem CID 84688765) has the molecular formula C10H6ClNO3 and a molecular weight of 223.62 g/mol. Its IUPAC name is 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-chloro-5-hydroxyisoquinoline-6-carboxylic acid
PubChem CID84688765
Molecular FormulaC10H6ClNO3
Molecular Weight223.62 g/mol
Exact Mass223.00
IUPAC Name1-chloro-5-hydroxyisoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cl)nccc2c1O
InChIInChI=1S/C10H6ClNO3/c11-9-6-1-2-7(10(14)15)8(13)5(6)3-4-12-9/h1-4,13H,(H,14,15)
InChIKeyWZYMDXIQJNYYGK-UHFFFAOYSA-N
XLogP2.29
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloroisoquinoline-5-carboxylic acid
CID 21192483
lithium;2,3-dichloropyridine-4-carboxylic acid;hydride
CID 174387872
2,5-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 53421925
1-chloro-7-methylisoquinoline-6-carboxylic acid
CID 161064816
2-chloro-3-formylpyridine-4-carboxylic acid
CID 70700634
1,5-dihydroxy-6-(hydroxymethoxy)naphthalene-2-carboxylic acid
CID 58798082
3-bromo-4-chloro-2-hydroxybenzoic acid
CID 131396911
1-chloro-5-methoxyisoquinolin-6-ol
CID 136600108
5-hydroxyquinoxaline-6-carboxylic acid
CID 135742585
sodium;2,3-dihydroxyterephthalic acid;hydride
CID 175464540
5-chloro-8-hydroxyquinoline-7-carboxylic acid
CID 14534767
2-chloro-3-(3,5-dichlorophenyl)pyridine-4-carboxylic acid
CID 119000557

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid?
The IUPAC name of 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid (CID 84688765) is 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid?
The canonical SMILES for 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid is O=C(O)c1ccc2c(Cl)nccc2c1O.
What is the InChIKey of 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid?
The InChIKey is WZYMDXIQJNYYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO3/c11-9-6-1-2-7(10(14)15)8(13)5(6)3-4-12-9/h1-4,13H,(H,14,15).
What are the key properties of 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid?
1-chloro-5-hydroxyisoquinoline-6-carboxylic acid has a molecular weight of 223.62 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-hydroxyisoquinoline-6-carboxylic acid is sourced from PubChem (CID 84688765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).