4-chloro-2-isoquinolin-8-ylbenzoic acid

C16H10ClNO2 — CID 107989947

IUPAC4-chloro-2-isoquinolin-8-ylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cccc2ccncc12
InChIInChI=1S/C16H10ClNO2/c17-11-4-5-13(16(19)20)14(8-11)12-3-1-2-10-6-7-18-9-15(10)12/h1-9H,(H,19,20)
InChIKeyPQMHJVBWWQMUBD-UHFFFAOYSA-N
MW283.71 g/mol
LogP4.25
Rot. Bonds2

About 4-chloro-2-isoquinolin-8-ylbenzoic acid

4-chloro-2-isoquinolin-8-ylbenzoic acid (PubChem CID 107989947) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is 4-chloro-2-isoquinolin-8-ylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-isoquinolin-8-ylbenzoic acid
PubChem CID107989947
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name4-chloro-2-isoquinolin-8-ylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cccc2ccncc12
InChIInChI=1S/C16H10ClNO2/c17-11-4-5-13(16(19)20)14(8-11)12-3-1-2-10-6-7-18-9-15(10)12/h1-9H,(H,19,20)
InChIKeyPQMHJVBWWQMUBD-UHFFFAOYSA-N
XLogP4.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]benzoic Acid
CID 9885167
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253151
Isoquinoline-5-carboxylic acid
CID 260936
3-(Pyridin-4-yl)benzoic acid
CID 2795562
Isoquinoline-6-carboxylic acid
CID 22128831
6-Chloro-8-quinolinecarboxylic acid
CID 165492
4-[2-(3-Chlorophenyl)acetamido]isoquinoline-6-carboxylic acid
CID 169408355
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
4-[8-(3-Chloro-phenyl)-[1,7]naphthyridin-6-yl]-benzoic acid
CID 10451184
5-(Pyridin-4-yl)-1-naphthoic Acid
CID 22118910
5-(3-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252993
2-(3-Chlorophenyl)quinoline-4-carboxylic acid
CID 276278

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-isoquinolin-8-ylbenzoic acid?
The IUPAC name of 4-chloro-2-isoquinolin-8-ylbenzoic acid (CID 107989947) is 4-chloro-2-isoquinolin-8-ylbenzoic acid.
What is the SMILES notation for 4-chloro-2-isoquinolin-8-ylbenzoic acid?
The canonical SMILES for 4-chloro-2-isoquinolin-8-ylbenzoic acid is O=C(O)c1ccc(Cl)cc1-c1cccc2ccncc12.
What is the InChIKey of 4-chloro-2-isoquinolin-8-ylbenzoic acid?
The InChIKey is PQMHJVBWWQMUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-11-4-5-13(16(19)20)14(8-11)12-3-1-2-10-6-7-18-9-15(10)12/h1-9H,(H,19,20).
What are the key properties of 4-chloro-2-isoquinolin-8-ylbenzoic acid?
4-chloro-2-isoquinolin-8-ylbenzoic acid has a molecular weight of 283.71 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-isoquinolin-8-ylbenzoic acid is sourced from PubChem (CID 107989947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).