methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate

C15H15NO2 — CID 116995253

IUPACmethyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2nccc3ccccc23)CCC1
InChIInChI=1S/C15H15NO2/c1-18-14(17)15(8-4-9-15)13-12-6-3-2-5-11(12)7-10-16-13/h2-3,5-7,10H,4,8-9H2,1H3
InChIKeyJIOSYFRBDGBKOQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.83
Rot. Bonds2

About methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate

methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate (PubChem CID 116995253) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate
PubChem CID116995253
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Namemethyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2nccc3ccccc23)CCC1
InChIInChI=1S/C15H15NO2/c1-18-14(17)15(8-4-9-15)13-12-6-3-2-5-11(12)7-10-16-13/h2-3,5-7,10H,4,8-9H2,1H3
InChIKeyJIOSYFRBDGBKOQ-UHFFFAOYSA-N
XLogP2.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate (CID 116995253) is methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate is COC(=O)C1(c2nccc3ccccc23)CCC1.
What is the InChIKey of methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate?
The InChIKey is JIOSYFRBDGBKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-18-14(17)15(8-4-9-15)13-12-6-3-2-5-11(12)7-10-16-13/h2-3,5-7,10H,4,8-9H2,1H3.
What are the key properties of methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate?
methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 116995253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).