methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate

C9H8N2O3 — CID 123427027

IUPACmethyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OC)c(C)[nH]c1=O
InChIInChI=1S/C9H8N2O3/c1-5-6(9(13)14-3)4-7(10-2)8(12)11-5/h4H,1,3H3,(H,11,12)
InChIKeyWJLPWQKBFMSWPC-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.02
Rot. Bonds1

About methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate

methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 123427027) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID123427027
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Namemethyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OC)c(C)[nH]c1=O
InChIInChI=1S/C9H8N2O3/c1-5-6(9(13)14-3)4-7(10-2)8(12)11-5/h4H,1,3H3,(H,11,12)
InChIKeyWJLPWQKBFMSWPC-UHFFFAOYSA-N
XLogP1.02
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 123427027) is methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate is [C-]#[N+]c1cc(C(=O)OC)c(C)[nH]c1=O.
What is the InChIKey of methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is WJLPWQKBFMSWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-5-6(9(13)14-3)4-7(10-2)8(12)11-5/h4H,1,3H3,(H,11,12).
What are the key properties of methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 192.17 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-isocyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 123427027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).