3-chloro-5-isoquinolin-5-ylbenzoic acid

C16H10ClNO2 — CID 107957193

IUPAC3-chloro-5-isoquinolin-5-ylbenzoic acid
SMILESO=C(O)c1cc(Cl)cc(-c2cccc3cnccc23)c1
InChIInChI=1S/C16H10ClNO2/c17-13-7-11(6-12(8-13)16(19)20)14-3-1-2-10-9-18-5-4-15(10)14/h1-9H,(H,19,20)
InChIKeyLLOCJLPSROZDRK-UHFFFAOYSA-N
MW283.71 g/mol
LogP4.25
Rot. Bonds2

About 3-chloro-5-isoquinolin-5-ylbenzoic acid

3-chloro-5-isoquinolin-5-ylbenzoic acid (PubChem CID 107957193) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-chloro-5-isoquinolin-5-ylbenzoic acid.

Molecular Properties

Compound Name3-chloro-5-isoquinolin-5-ylbenzoic acid
PubChem CID107957193
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name3-chloro-5-isoquinolin-5-ylbenzoic acid
SMILESO=C(O)c1cc(Cl)cc(-c2cccc3cnccc23)c1
InChIInChI=1S/C16H10ClNO2/c17-13-7-11(6-12(8-13)16(19)20)14-3-1-2-10-9-18-5-4-15(10)14/h1-9H,(H,19,20)
InChIKeyLLOCJLPSROZDRK-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

5-isoquinolin-5-ylpyridine-3-carboxylic acid
CID 56828979
5-(3-chlorophenyl)isoquinoline
CID 23602252
4-chloro-2-isoquinolin-5-ylbenzoic acid
CID 107989688
2-fluoro-4-isoquinolin-5-ylbenzoic acid
CID 62811951
5-chloro-2-(isoquinolin-5-ylamino)benzoic acid
CID 63537323
3-isoquinolin-5-ylpyridine-2-carboxylic acid
CID 107525025
5-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-isoquinolin-5-ylphenyl]isoquinoline
CID 118582355
5-isoquinolin-5-ylpyridin-3-ol
CID 83130626
5-pyrimidin-5-ylisoquinoline
CID 141337488
2-(4-isoquinolin-5-ylphenyl)-2-methylpropanamide
CID 50975662
5-anthracen-1-ylbenzene-1,3-dicarboxylic acid
CID 175006474
4-(isoquinolin-5-ylamino)benzoic acid
CID 62232370

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-isoquinolin-5-ylbenzoic acid?
The IUPAC name of 3-chloro-5-isoquinolin-5-ylbenzoic acid (CID 107957193) is 3-chloro-5-isoquinolin-5-ylbenzoic acid.
What is the SMILES notation for 3-chloro-5-isoquinolin-5-ylbenzoic acid?
The canonical SMILES for 3-chloro-5-isoquinolin-5-ylbenzoic acid is O=C(O)c1cc(Cl)cc(-c2cccc3cnccc23)c1.
What is the InChIKey of 3-chloro-5-isoquinolin-5-ylbenzoic acid?
The InChIKey is LLOCJLPSROZDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-13-7-11(6-12(8-13)16(19)20)14-3-1-2-10-9-18-5-4-15(10)14/h1-9H,(H,19,20).
What are the key properties of 3-chloro-5-isoquinolin-5-ylbenzoic acid?
3-chloro-5-isoquinolin-5-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 3-chloro-5-isoquinolin-5-ylbenzoic acid is sourced from PubChem (CID 107957193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).