1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid

C16H9ClFNO2 — CID 67960989

IUPAC1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccnc(-c3c(F)cccc3Cl)c2c1
InChIInChI=1S/C16H9ClFNO2/c17-12-2-1-3-13(18)14(12)15-11-8-10(16(20)21)5-4-9(11)6-7-19-15/h1-8H,(H,20,21)
InChIKeyOBVSSIPDFYNSBO-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.39
Rot. Bonds2

About 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid

1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid (PubChem CID 67960989) has the molecular formula C16H9ClFNO2 and a molecular weight of 301.70 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid
PubChem CID67960989
Molecular FormulaC16H9ClFNO2
Molecular Weight301.70 g/mol
Exact Mass301.03
IUPAC Name1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccnc(-c3c(F)cccc3Cl)c2c1
InChIInChI=1S/C16H9ClFNO2/c17-12-2-1-3-13(18)14(12)15-11-8-10(16(20)21)5-4-9(11)6-7-19-15/h1-8H,(H,20,21)
InChIKeyOBVSSIPDFYNSBO-UHFFFAOYSA-N
XLogP4.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid
CID 67960991
4-(3-chloro-2-pyridinyl)-3-fluorobenzoic acid
CID 69201249
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
CID 67960992
6-chloro-2-(2-chloro-6-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82168774
8-(2,6-difluoro-3-hydroxyphenyl)naphthalene-2-carboxylic acid
CID 58553519
8-(2,3-dichlorophenyl)naphthalene-2-carboxylic acid
CID 58553759
methyl 4-(2-chloro-6-fluorophenyl)quinoline-6-carboxylate
CID 67960959
3-(2-chloro-6-fluorophenyl)pyrazin-2-amine
CID 112559171
4-[5-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-4-yl]benzoic acid
CID 69189659
8-(3-fluoro-2-hydroxyphenyl)naphthalene-2-carboxylic acid
CID 58553637
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid (CID 67960989) is 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid is O=C(O)c1ccc2ccnc(-c3c(F)cccc3Cl)c2c1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid?
The InChIKey is OBVSSIPDFYNSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO2/c17-12-2-1-3-13(18)14(12)15-11-8-10(16(20)21)5-4-9(11)6-7-19-15/h1-8H,(H,20,21).
What are the key properties of 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid?
1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid is sourced from PubChem (CID 67960989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).