propan-2-yl isoquinoline-1-carboxylate

C13H13NO2 — CID 57319572

IUPACpropan-2-yl isoquinoline-1-carboxylate
SMILESCC(C)OC(=O)c1nccc2ccccc12
InChIInChI=1S/C13H13NO2/c1-9(2)16-13(15)12-11-6-4-3-5-10(11)7-8-14-12/h3-9H,1-2H3
InChIKeyGDMZVGUIJCVCGY-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.80
Rot. Bonds2

About propan-2-yl isoquinoline-1-carboxylate

propan-2-yl isoquinoline-1-carboxylate (PubChem CID 57319572) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is propan-2-yl isoquinoline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl isoquinoline-1-carboxylate
PubChem CID57319572
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namepropan-2-yl isoquinoline-1-carboxylate
SMILESCC(C)OC(=O)c1nccc2ccccc12
InChIInChI=1S/C13H13NO2/c1-9(2)16-13(15)12-11-6-4-3-5-10(11)7-8-14-12/h3-9H,1-2H3
InChIKeyGDMZVGUIJCVCGY-UHFFFAOYSA-N
XLogP2.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl isoquinoline-1-carboxylate?
The IUPAC name of propan-2-yl isoquinoline-1-carboxylate (CID 57319572) is propan-2-yl isoquinoline-1-carboxylate.
What is the SMILES notation for propan-2-yl isoquinoline-1-carboxylate?
The canonical SMILES for propan-2-yl isoquinoline-1-carboxylate is CC(C)OC(=O)c1nccc2ccccc12.
What is the InChIKey of propan-2-yl isoquinoline-1-carboxylate?
The InChIKey is GDMZVGUIJCVCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9(2)16-13(15)12-11-6-4-3-5-10(11)7-8-14-12/h3-9H,1-2H3.
What are the key properties of propan-2-yl isoquinoline-1-carboxylate?
propan-2-yl isoquinoline-1-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl isoquinoline-1-carboxylate is sourced from PubChem (CID 57319572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).