propan-2-yl 5-hydroxyisoquinoline-1-carboxylate

C13H13NO3 — CID 19897464

IUPACpropan-2-yl 5-hydroxyisoquinoline-1-carboxylate
SMILESCC(C)OC(=O)c1nccc2c(O)cccc12
InChIInChI=1S/C13H13NO3/c1-8(2)17-13(16)12-10-4-3-5-11(15)9(10)6-7-14-12/h3-8,15H,1-2H3
InChIKeyFTAXWLGHYFTOME-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.51
Rot. Bonds2

About propan-2-yl 5-hydroxyisoquinoline-1-carboxylate

propan-2-yl 5-hydroxyisoquinoline-1-carboxylate (PubChem CID 19897464) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is propan-2-yl 5-hydroxyisoquinoline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-hydroxyisoquinoline-1-carboxylate
PubChem CID19897464
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namepropan-2-yl 5-hydroxyisoquinoline-1-carboxylate
SMILESCC(C)OC(=O)c1nccc2c(O)cccc12
InChIInChI=1S/C13H13NO3/c1-8(2)17-13(16)12-10-4-3-5-11(15)9(10)6-7-14-12/h3-8,15H,1-2H3
InChIKeyFTAXWLGHYFTOME-UHFFFAOYSA-N
XLogP2.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl isoquinoline-1-carboxylate
CID 57319572
butyl 5-hydroxyisoquinoline-1-carboxylate
CID 19897480
dipropan-2-yl pyridine-2,3-dicarboxylate
CID 14745930
2-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 20750066
propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate
CID 133062818
methyl 5-cyanoisoquinoline-1-carboxylate
CID 82572062
propan-2-yl 3-hydroxyfuro[2,3-b]pyridine-2-carboxylate
CID 175984372
methyl 5-fluorosulfonylisoquinoline-1-carboxylate
CID 154832167
N-hydroxy-5-methoxyisoquinoline-1-carboxamide
CID 82574351
propan-2-yl 5-bromo-3-hydroxypyridine-2-carboxylate
CID 133062597
dipropan-2-yl perylene-3,9-dicarboxylate
CID 86028819
propan-2-yl 1-carbamoylisoquinoline-6-carboxylate
CID 174898667

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-hydroxyisoquinoline-1-carboxylate?
The IUPAC name of propan-2-yl 5-hydroxyisoquinoline-1-carboxylate (CID 19897464) is propan-2-yl 5-hydroxyisoquinoline-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-hydroxyisoquinoline-1-carboxylate?
The canonical SMILES for propan-2-yl 5-hydroxyisoquinoline-1-carboxylate is CC(C)OC(=O)c1nccc2c(O)cccc12.
What is the InChIKey of propan-2-yl 5-hydroxyisoquinoline-1-carboxylate?
The InChIKey is FTAXWLGHYFTOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)17-13(16)12-10-4-3-5-11(15)9(10)6-7-14-12/h3-8,15H,1-2H3.
What are the key properties of propan-2-yl 5-hydroxyisoquinoline-1-carboxylate?
propan-2-yl 5-hydroxyisoquinoline-1-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-hydroxyisoquinoline-1-carboxylate is sourced from PubChem (CID 19897464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).