methyl 5-cyanoisoquinoline-1-carboxylate

C12H8N2O2 — CID 82572062

IUPACmethyl 5-cyanoisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2c(C#N)cccc12
InChIInChI=1S/C12H8N2O2/c1-16-12(15)11-10-4-2-3-8(7-13)9(10)5-6-14-11/h2-6H,1H3
InChIKeyYFOFOTNDPHJBDZ-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.89
Rot. Bonds1

About methyl 5-cyanoisoquinoline-1-carboxylate

methyl 5-cyanoisoquinoline-1-carboxylate (PubChem CID 82572062) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is methyl 5-cyanoisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyanoisoquinoline-1-carboxylate
PubChem CID82572062
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Namemethyl 5-cyanoisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2c(C#N)cccc12
InChIInChI=1S/C12H8N2O2/c1-16-12(15)11-10-4-2-3-8(7-13)9(10)5-6-14-11/h2-6H,1H3
InChIKeyYFOFOTNDPHJBDZ-UHFFFAOYSA-N
XLogP1.89
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-fluorosulfonylisoquinoline-1-carboxylate
CID 154832167
methyl 4-cyano-3-prop-1-en-2-ylpyridine-2-carboxylate
CID 164587270
3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid
CID 82570969
methyl 3-cyano-2-propoxybenzoate
CID 70107725
methyl 3-cyano-2-propan-2-yloxybenzoate
CID 134655755
methyl 2-chloro-4-cyanopyridine-3-carboxylate
CID 58317566
methyl 2-amino-4-cyanopyridine-3-carboxylate
CID 130777636
methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
CID 70552913
methyl 3-[(3-cyano-2-pyridinyl)oxy]benzoate
CID 18194841
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate
CID 120583450

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyanoisoquinoline-1-carboxylate?
The IUPAC name of methyl 5-cyanoisoquinoline-1-carboxylate (CID 82572062) is methyl 5-cyanoisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 5-cyanoisoquinoline-1-carboxylate?
The canonical SMILES for methyl 5-cyanoisoquinoline-1-carboxylate is COC(=O)c1nccc2c(C#N)cccc12.
What is the InChIKey of methyl 5-cyanoisoquinoline-1-carboxylate?
The InChIKey is YFOFOTNDPHJBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c1-16-12(15)11-10-4-2-3-8(7-13)9(10)5-6-14-11/h2-6H,1H3.
What are the key properties of methyl 5-cyanoisoquinoline-1-carboxylate?
methyl 5-cyanoisoquinoline-1-carboxylate has a molecular weight of 212.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyanoisoquinoline-1-carboxylate is sourced from PubChem (CID 82572062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).