propan-2-yl 7-hydroxyisoquinoline-3-carboxylate

C13H13NO3 — CID 133060554

IUPACpropan-2-yl 7-hydroxyisoquinoline-3-carboxylate
SMILESCC(C)OC(=O)c1cc2ccc(O)cc2cn1
InChIInChI=1S/C13H13NO3/c1-8(2)17-13(16)12-6-9-3-4-11(15)5-10(9)7-14-12/h3-8,15H,1-2H3
InChIKeyXDHLLFXTWCFUKQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.51
Rot. Bonds2

About propan-2-yl 7-hydroxyisoquinoline-3-carboxylate

propan-2-yl 7-hydroxyisoquinoline-3-carboxylate (PubChem CID 133060554) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is propan-2-yl 7-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-hydroxyisoquinoline-3-carboxylate
PubChem CID133060554
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namepropan-2-yl 7-hydroxyisoquinoline-3-carboxylate
SMILESCC(C)OC(=O)c1cc2ccc(O)cc2cn1
InChIInChI=1S/C13H13NO3/c1-8(2)17-13(16)12-6-9-3-4-11(15)5-10(9)7-14-12/h3-8,15H,1-2H3
InChIKeyXDHLLFXTWCFUKQ-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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 7-hydroxyisoquinoline-3-carboxylate (CID 133060554) is propan-2-yl 7-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 7-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 7-hydroxyisoquinoline-3-carboxylate is CC(C)OC(=O)c1cc2ccc(O)cc2cn1.
What is the InChIKey of propan-2-yl 7-hydroxyisoquinoline-3-carboxylate?
The InChIKey is XDHLLFXTWCFUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)17-13(16)12-6-9-3-4-11(15)5-10(9)7-14-12/h3-8,15H,1-2H3.
What are the key properties of propan-2-yl 7-hydroxyisoquinoline-3-carboxylate?
propan-2-yl 7-hydroxyisoquinoline-3-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 7-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 133060554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).