methyl 7-cyanoisoquinoline-8-carboxylate

C12H8N2O2 — CID 154280652

IUPACmethyl 7-cyanoisoquinoline-8-carboxylate
SMILESCOC(=O)c1c(C#N)ccc2ccncc12
InChIInChI=1S/C12H8N2O2/c1-16-12(15)11-9(6-13)3-2-8-4-5-14-7-10(8)11/h2-5,7H,1H3
InChIKeyZSTLNTUDVWFSQF-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.89
Rot. Bonds1

About methyl 7-cyanoisoquinoline-8-carboxylate

methyl 7-cyanoisoquinoline-8-carboxylate (PubChem CID 154280652) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is methyl 7-cyanoisoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyanoisoquinoline-8-carboxylate
PubChem CID154280652
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Namemethyl 7-cyanoisoquinoline-8-carboxylate
SMILESCOC(=O)c1c(C#N)ccc2ccncc12
InChIInChI=1S/C12H8N2O2/c1-16-12(15)11-9(6-13)3-2-8-4-5-14-7-10(8)11/h2-5,7H,1H3
InChIKeyZSTLNTUDVWFSQF-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 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-chloro-4-cyanopyridine-3-carboxylate
CID 58317566
methyl 2-amino-4-cyanopyridine-3-carboxylate
CID 130777636
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
CID 134645913
methyl 2-amino-6-bromo-3-cyanobenzoate
CID 171023287
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829

Frequently Asked Questions

What is the IUPAC name of methyl 7-cyanoisoquinoline-8-carboxylate?
The IUPAC name of methyl 7-cyanoisoquinoline-8-carboxylate (CID 154280652) is methyl 7-cyanoisoquinoline-8-carboxylate.
What is the SMILES notation for methyl 7-cyanoisoquinoline-8-carboxylate?
The canonical SMILES for methyl 7-cyanoisoquinoline-8-carboxylate is COC(=O)c1c(C#N)ccc2ccncc12.
What is the InChIKey of methyl 7-cyanoisoquinoline-8-carboxylate?
The InChIKey is ZSTLNTUDVWFSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c1-16-12(15)11-9(6-13)3-2-8-4-5-14-7-10(8)11/h2-5,7H,1H3.
What are the key properties of methyl 7-cyanoisoquinoline-8-carboxylate?
methyl 7-cyanoisoquinoline-8-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 7-cyanoisoquinoline-8-carboxylate is sourced from PubChem (CID 154280652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).