4-chloro-2-isoquinolin-5-ylbenzoic acid

C16H10ClNO2 — CID 107989688

IUPAC4-chloro-2-isoquinolin-5-ylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cccc2cnccc12
InChIInChI=1S/C16H10ClNO2/c17-11-4-5-14(16(19)20)15(8-11)13-3-1-2-10-9-18-7-6-12(10)13/h1-9H,(H,19,20)
InChIKeyNICAJXXPJBWPOS-UHFFFAOYSA-N
MW283.71 g/mol
LogP4.25
Rot. Bonds2

About 4-chloro-2-isoquinolin-5-ylbenzoic acid

4-chloro-2-isoquinolin-5-ylbenzoic acid (PubChem CID 107989688) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is 4-chloro-2-isoquinolin-5-ylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-isoquinolin-5-ylbenzoic acid
PubChem CID107989688
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name4-chloro-2-isoquinolin-5-ylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cccc2cnccc12
InChIInChI=1S/C16H10ClNO2/c17-11-4-5-14(16(19)20)15(8-11)13-3-1-2-10-9-18-7-6-12(10)13/h1-9H,(H,19,20)
InChIKeyNICAJXXPJBWPOS-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

4-chloro-2-isoquinolin-8-ylbenzoic acid
CID 107989947
5-chloro-2-(isoquinolin-5-ylamino)benzoic acid
CID 63537323
2-fluoro-4-isoquinolin-5-ylbenzoic acid
CID 62811951
3-chloro-5-isoquinolin-5-ylbenzoic acid
CID 107957193
4-chloro-2-(3-methyl-4-pyridinyl)benzoic acid
CID 107989750
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
4-chloro-2-quinolin-5-ylbenzoic acid
CID 107989819
5-isoquinolin-5-ylpyridine-3-carboxylic acid
CID 56828979
5-(3-chlorophenyl)isoquinoline
CID 23602252
3-isoquinolin-5-ylpyridine-2-carboxylic acid
CID 107525025
2,5-dichloro-4-isoquinolin-5-ylphenol
CID 107663326
3-(2,5-dichlorophenyl)pyridine-4-carboxylic acid
CID 53224000

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-isoquinolin-5-ylbenzoic acid?
The IUPAC name of 4-chloro-2-isoquinolin-5-ylbenzoic acid (CID 107989688) is 4-chloro-2-isoquinolin-5-ylbenzoic acid.
What is the SMILES notation for 4-chloro-2-isoquinolin-5-ylbenzoic acid?
The canonical SMILES for 4-chloro-2-isoquinolin-5-ylbenzoic acid is O=C(O)c1ccc(Cl)cc1-c1cccc2cnccc12.
What is the InChIKey of 4-chloro-2-isoquinolin-5-ylbenzoic acid?
The InChIKey is NICAJXXPJBWPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-11-4-5-14(16(19)20)15(8-11)13-3-1-2-10-9-18-7-6-12(10)13/h1-9H,(H,19,20).
What are the key properties of 4-chloro-2-isoquinolin-5-ylbenzoic acid?
4-chloro-2-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 4-chloro-2-isoquinolin-5-ylbenzoic acid is sourced from PubChem (CID 107989688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).