isoquinoline-8-carboxylate

C10H6NO2- — CID 86306452

IUPACisoquinoline-8-carboxylate
SMILESO=C([O-])c1cccc2ccncc12
InChIInChI=1S/C10H7NO2/c12-10(13)8-3-1-2-7-4-5-11-6-9(7)8/h1-6H,(H,12,13)/p-1
InChIKeyVMNZQPRIUSJCOH-UHFFFAOYSA-M
MW172.16 g/mol
LogP0.60
Rot. Bonds1

About isoquinoline-8-carboxylate

isoquinoline-8-carboxylate (PubChem CID 86306452) has the molecular formula C10H6NO2- and a molecular weight of 172.16 g/mol. Its IUPAC name is isoquinoline-8-carboxylate.

Molecular Properties

Compound Nameisoquinoline-8-carboxylate
PubChem CID86306452
Molecular FormulaC10H6NO2-
Molecular Weight172.16 g/mol
Exact Mass172.04
IUPAC Nameisoquinoline-8-carboxylate
SMILESO=C([O-])c1cccc2ccncc12
InChIInChI=1S/C10H7NO2/c12-10(13)8-3-1-2-7-4-5-11-6-9(7)8/h1-6H,(H,12,13)/p-1
InChIKeyVMNZQPRIUSJCOH-UHFFFAOYSA-M
XLogP0.60
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
CID 103133892
isoquinolin-8-yl(pyrimidin-4-yl)methanone
CID 103143293
2-hydroxy-1-isoquinolin-8-yl-2-phenylethanone
CID 103458218
(3-ethyl-4-pyridinyl)-isoquinolin-8-ylmethanone
CID 103143365
isoquinolin-8-yl(thiophen-2-yl)methanone
CID 103133963
cyclohexyl(isoquinolin-8-yl)methanone
CID 103134088
[4-(aminomethyl)phenyl]-isoquinolin-8-ylmethanone
CID 103132930
3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one
CID 103458880
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300
isoquinolin-8-ol
CID 135441711

Frequently Asked Questions

What is the IUPAC name of isoquinoline-8-carboxylate?
The IUPAC name of isoquinoline-8-carboxylate (CID 86306452) is isoquinoline-8-carboxylate.
What is the SMILES notation for isoquinoline-8-carboxylate?
The canonical SMILES for isoquinoline-8-carboxylate is O=C([O-])c1cccc2ccncc12.
What is the InChIKey of isoquinoline-8-carboxylate?
The InChIKey is VMNZQPRIUSJCOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7NO2/c12-10(13)8-3-1-2-7-4-5-11-6-9(7)8/h1-6H,(H,12,13)/p-1.
What are the key properties of isoquinoline-8-carboxylate?
isoquinoline-8-carboxylate has a molecular weight of 172.16 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-8-carboxylate is sourced from PubChem (CID 86306452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).