1-chloroisoquinoline-5-carboxylic acid

C10H6ClNO2 — CID 21192483

IUPAC1-chloroisoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c(Cl)nccc12
InChIInChI=1S/C10H6ClNO2/c11-9-7-2-1-3-8(10(13)14)6(7)4-5-12-9/h1-5H,(H,13,14)
InChIKeyKBTGRZFORDXMSV-UHFFFAOYSA-N
MW207.62 g/mol
LogP2.59
Rot. Bonds1

About 1-chloroisoquinoline-5-carboxylic acid

1-chloroisoquinoline-5-carboxylic acid (PubChem CID 21192483) has the molecular formula C10H6ClNO2 and a molecular weight of 207.62 g/mol. Its IUPAC name is 1-chloroisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-chloroisoquinoline-5-carboxylic acid
PubChem CID21192483
Molecular FormulaC10H6ClNO2
Molecular Weight207.62 g/mol
Exact Mass207.01
IUPAC Name1-chloroisoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c(Cl)nccc12
InChIInChI=1S/C10H6ClNO2/c11-9-7-2-1-3-8(10(13)14)6(7)4-5-12-9/h1-5H,(H,13,14)
InChIKeyKBTGRZFORDXMSV-UHFFFAOYSA-N
XLogP2.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-5-hydroxyisoquinoline-6-carboxylic acid
CID 84688765
1-propan-2-ylisoquinoline-5-carboxylic acid
CID 178019104
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
1-methoxyisoquinoline-5-carboxylic acid
CID 82569725
1-[2-(dimethylamino)ethoxy]isoquinoline-5-carboxylic acid
CID 82569729
1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid
CID 82571100
1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
CID 82571117
1,5-dichloroisoquinoline-4-carboxylic acid
CID 84703045
lithium;2,3-dichloropyridine-4-carboxylic acid;hydride
CID 174387872
5-pyridin-4-ylnaphthalene-1-carboxylic acid
CID 22118910
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-5-carboxylic acid
CID 82571116
1-chloro-7-methylisoquinoline-6-carboxylic acid
CID 161064816

Frequently Asked Questions

What is the IUPAC name of 1-chloroisoquinoline-5-carboxylic acid?
The IUPAC name of 1-chloroisoquinoline-5-carboxylic acid (CID 21192483) is 1-chloroisoquinoline-5-carboxylic acid.
What is the SMILES notation for 1-chloroisoquinoline-5-carboxylic acid?
The canonical SMILES for 1-chloroisoquinoline-5-carboxylic acid is O=C(O)c1cccc2c(Cl)nccc12.
What is the InChIKey of 1-chloroisoquinoline-5-carboxylic acid?
The InChIKey is KBTGRZFORDXMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2/c11-9-7-2-1-3-8(10(13)14)6(7)4-5-12-9/h1-5H,(H,13,14).
What are the key properties of 1-chloroisoquinoline-5-carboxylic acid?
1-chloroisoquinoline-5-carboxylic acid has a molecular weight of 207.62 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroisoquinoline-5-carboxylic acid is sourced from PubChem (CID 21192483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).