methyl N-cyanopyridine-2-carboximidate

C8H7N3O — CID 10012189

IUPACmethyl N-cyanopyridine-2-carboximidate
SMILESCO/C(=N\C#N)c1ccccn1
InChIInChI=1S/C8H7N3O/c1-12-8(11-6-9)7-4-2-3-5-10-7/h2-5H,1H3/b11-8-
InChIKeyVFDQQTGGKIERJX-FLIBITNWSA-N
MW161.16 g/mol
LogP0.96
Rot. Bonds1

About methyl N-cyanopyridine-2-carboximidate

methyl N-cyanopyridine-2-carboximidate (PubChem CID 10012189) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl N-cyanopyridine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-cyanopyridine-2-carboximidate
PubChem CID10012189
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Namemethyl N-cyanopyridine-2-carboximidate
SMILESCO/C(=N\C#N)c1ccccn1
InChIInChI=1S/C8H7N3O/c1-12-8(11-6-9)7-4-2-3-5-10-7/h2-5H,1H3/b11-8-
InChIKeyVFDQQTGGKIERJX-FLIBITNWSA-N
XLogP0.96
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyanopyridine-2-carboximidate?
The IUPAC name of methyl N-cyanopyridine-2-carboximidate (CID 10012189) is methyl N-cyanopyridine-2-carboximidate.
What is the SMILES notation for methyl N-cyanopyridine-2-carboximidate?
The canonical SMILES for methyl N-cyanopyridine-2-carboximidate is CO/C(=N\C#N)c1ccccn1.
What is the InChIKey of methyl N-cyanopyridine-2-carboximidate?
The InChIKey is VFDQQTGGKIERJX-FLIBITNWSA-N. The full InChI is InChI=1S/C8H7N3O/c1-12-8(11-6-9)7-4-2-3-5-10-7/h2-5H,1H3/b11-8-.
What are the key properties of methyl N-cyanopyridine-2-carboximidate?
methyl N-cyanopyridine-2-carboximidate has a molecular weight of 161.16 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyanopyridine-2-carboximidate is sourced from PubChem (CID 10012189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).