methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate

C9H11N3O2 — CID 155134040

IUPACmethyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate
SMILES[H]/N=C(\C)n1ccc(C(=O)OC)c/c1=N\[H]
InChIInChI=1S/C9H11N3O2/c1-6(10)12-4-3-7(5-8(12)11)9(13)14-2/h3-5,10-11H,1-2H3/b10-6+,11-8+
InChIKeyXURICOLOWAWJAG-NSJFVGFPSA-N
MW193.21 g/mol
LogP0.60
Rot. Bonds1

About methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate

methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate (PubChem CID 155134040) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate
PubChem CID155134040
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Namemethyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate
SMILES[H]/N=C(\C)n1ccc(C(=O)OC)c/c1=N\[H]
InChIInChI=1S/C9H11N3O2/c1-6(10)12-4-3-7(5-8(12)11)9(13)14-2/h3-5,10-11H,1-2H3/b10-6+,11-8+
InChIKeyXURICOLOWAWJAG-NSJFVGFPSA-N
XLogP0.60
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-ethanimidoyl-2-iminopyridine-4-carboxylate?
The IUPAC name of methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate (CID 155134040) is methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate.
What is the SMILES notation for methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate?
The canonical SMILES for methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate is [H]/N=C(\C)n1ccc(C(=O)OC)c/c1=N\[H].
What is the InChIKey of methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate?
The InChIKey is XURICOLOWAWJAG-NSJFVGFPSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-6(10)12-4-3-7(5-8(12)11)9(13)14-2/h3-5,10-11H,1-2H3/b10-6+,11-8+.
What are the key properties of methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate?
methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate has a molecular weight of 193.21 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate is sourced from PubChem (CID 155134040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).