isoquinoline-3-carboxylate

C10H6NO2- — CID 6932021

IUPACisoquinoline-3-carboxylate
SMILESO=C([O-])c1cc2ccccc2cn1
InChIInChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)/p-1
InChIKeyKVMMIDQDXZOPAB-UHFFFAOYSA-M
MW172.16 g/mol
LogP0.60
Rot. Bonds1

About isoquinoline-3-carboxylate

isoquinoline-3-carboxylate (PubChem CID 6932021) has the molecular formula C10H6NO2- and a molecular weight of 172.16 g/mol. Its IUPAC name is isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameisoquinoline-3-carboxylate
PubChem CID6932021
Molecular FormulaC10H6NO2-
Molecular Weight172.16 g/mol
Exact Mass172.04
IUPAC Nameisoquinoline-3-carboxylate
SMILESO=C([O-])c1cc2ccccc2cn1
InChIInChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)/p-1
InChIKeyKVMMIDQDXZOPAB-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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Frequently Asked Questions

What is the IUPAC name of isoquinoline-3-carboxylate?
The IUPAC name of isoquinoline-3-carboxylate (CID 6932021) is isoquinoline-3-carboxylate.
What is the SMILES notation for isoquinoline-3-carboxylate?
The canonical SMILES for isoquinoline-3-carboxylate is O=C([O-])c1cc2ccccc2cn1.
What is the InChIKey of isoquinoline-3-carboxylate?
The InChIKey is KVMMIDQDXZOPAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)/p-1.
What are the key properties of isoquinoline-3-carboxylate?
isoquinoline-3-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-3-carboxylate is sourced from PubChem (CID 6932021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).