methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate

C12H9N3O4 — CID 5182847

IUPACmethyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C=Cc2c(cccc2[N+](=O)[O-])C1C#N
InChIInChI=1S/C12H9N3O4/c1-19-12(16)14-6-5-9-8(11(14)7-13)3-2-4-10(9)15(17)18/h2-6,11H,1H3
InChIKeyCJSPXXMYXXERRE-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.21
Rot. Bonds1

About methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate

methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate (PubChem CID 5182847) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate
PubChem CID5182847
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Namemethyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C=Cc2c(cccc2[N+](=O)[O-])C1C#N
InChIInChI=1S/C12H9N3O4/c1-19-12(16)14-6-5-9-8(11(14)7-13)3-2-4-10(9)15(17)18/h2-6,11H,1H3
InChIKeyCJSPXXMYXXERRE-UHFFFAOYSA-N
XLogP2.21
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate (CID 5182847) is methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate is COC(=O)N1C=Cc2c(cccc2[N+](=O)[O-])C1C#N.
What is the InChIKey of methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate?
The InChIKey is CJSPXXMYXXERRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c1-19-12(16)14-6-5-9-8(11(14)7-13)3-2-4-10(9)15(17)18/h2-6,11H,1H3.
What are the key properties of methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate?
methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate has a molecular weight of 259.22 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyano-5-nitro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 5182847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).