methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate

C15H10N2O3 — CID 16753143

IUPACmethyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate
SMILESC#CCn1c(C(=O)OC)cc2c(C#N)cccc2c1=O
InChIInChI=1S/C15H10N2O3/c1-3-7-17-13(15(19)20-2)8-12-10(9-16)5-4-6-11(12)14(17)18/h1,4-6,8H,7H2,2H3
InChIKeyNOFLISWJSAOWND-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.29
Rot. Bonds2

About methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate

methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate (PubChem CID 16753143) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate
PubChem CID16753143
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Namemethyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate
SMILESC#CCn1c(C(=O)OC)cc2c(C#N)cccc2c1=O
InChIInChI=1S/C15H10N2O3/c1-3-7-17-13(15(19)20-2)8-12-10(9-16)5-4-6-11(12)14(17)18/h1,4-6,8H,7H2,2H3
InChIKeyNOFLISWJSAOWND-UHFFFAOYSA-N
XLogP1.29
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate?
The IUPAC name of methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate (CID 16753143) is methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate is C#CCn1c(C(=O)OC)cc2c(C#N)cccc2c1=O.
What is the InChIKey of methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate?
The InChIKey is NOFLISWJSAOWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c1-3-7-17-13(15(19)20-2)8-12-10(9-16)5-4-6-11(12)14(17)18/h1,4-6,8H,7H2,2H3.
What are the key properties of methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate?
methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate has a molecular weight of 266.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-1-oxo-2-prop-2-ynylisoquinoline-3-carboxylate is sourced from PubChem (CID 16753143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).