1-chloroisoquinoline-4-carboxylic acid

C10H6ClNO2 — CID 53403300

IUPAC1-chloroisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C10H6ClNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5H,(H,13,14)
InChIKeyVAPWFBQHRVYUDV-UHFFFAOYSA-N
MW207.62 g/mol
LogP2.59
Rot. Bonds1

About 1-chloroisoquinoline-4-carboxylic acid

1-chloroisoquinoline-4-carboxylic acid (PubChem CID 53403300) has the molecular formula C10H6ClNO2 and a molecular weight of 207.62 g/mol. Its IUPAC name is 1-chloroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-chloroisoquinoline-4-carboxylic acid
PubChem CID53403300
Molecular FormulaC10H6ClNO2
Molecular Weight207.62 g/mol
Exact Mass207.01
IUPAC Name1-chloroisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C10H6ClNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5H,(H,13,14)
InChIKeyVAPWFBQHRVYUDV-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

Quinclorac
CID 91739
Quinmerac
CID 91749
Quinoline-3-carboxylic acid
CID 80971
2-(Pyridin-3-yl)benzoic acid
CID 2760505
Isoquinoline-5-carboxylic acid
CID 260936
7-Chloroquinoline-3,8-dicarboxylic acid
CID 13309794
5-Phenylpyridine-3-carboxylic acid
CID 346160
Isoquinoline-6-carboxylic acid
CID 22128831
6-Chloro-8-quinolinecarboxylic acid
CID 165492
2-Phenylnicotinic acid
CID 97489
Isoquinoline-4-carboxylic acid
CID 459768
5-(3-Formylphenyl)nicotinic acid
CID 12028313

Frequently Asked Questions

What is the IUPAC name of 1-chloroisoquinoline-4-carboxylic acid?
The IUPAC name of 1-chloroisoquinoline-4-carboxylic acid (CID 53403300) is 1-chloroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-chloroisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-chloroisoquinoline-4-carboxylic acid is O=C(O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloroisoquinoline-4-carboxylic acid?
The InChIKey is VAPWFBQHRVYUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5H,(H,13,14).
What are the key properties of 1-chloroisoquinoline-4-carboxylic acid?
1-chloroisoquinoline-4-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-4-carboxylic acid is sourced from PubChem (CID 53403300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).