hydron;isoquinoline-1-carboxylate

C10H7NO2 — CID 174809341

IUPAChydron;isoquinoline-1-carboxylate
SMILESO=C([O-])c1nccc2ccccc12.[H+]
InChIInChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
InChIKeyXAAKCCMYRKZRAK-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.71
Rot. Bonds1

About hydron;isoquinoline-1-carboxylate

hydron;isoquinoline-1-carboxylate (PubChem CID 174809341) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is hydron;isoquinoline-1-carboxylate.

Molecular Properties

Compound Namehydron;isoquinoline-1-carboxylate
PubChem CID174809341
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Namehydron;isoquinoline-1-carboxylate
SMILESO=C([O-])c1nccc2ccccc12.[H+]
InChIInChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
InChIKeyXAAKCCMYRKZRAK-UHFFFAOYSA-N
XLogP0.71
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of hydron;isoquinoline-1-carboxylate?
The IUPAC name of hydron;isoquinoline-1-carboxylate (CID 174809341) is hydron;isoquinoline-1-carboxylate.
What is the SMILES notation for hydron;isoquinoline-1-carboxylate?
The canonical SMILES for hydron;isoquinoline-1-carboxylate is O=C([O-])c1nccc2ccccc12.[H+].
What is the InChIKey of hydron;isoquinoline-1-carboxylate?
The InChIKey is XAAKCCMYRKZRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13).
What are the key properties of hydron;isoquinoline-1-carboxylate?
hydron;isoquinoline-1-carboxylate has a molecular weight of 173.17 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;isoquinoline-1-carboxylate is sourced from PubChem (CID 174809341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).