methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate

C9H9NO3 — CID 176546033

IUPACmethyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC=CC1=C=O
InChIInChI=1S/C9H9NO3/c1-6-8(9(12)13-2)7(5-11)3-4-10-6/h3-4,10H,1-2H3
InChIKeyOHQUCJRNAHZFKC-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.31
Rot. Bonds1

About methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate

methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate (PubChem CID 176546033) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate
PubChem CID176546033
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC=CC1=C=O
InChIInChI=1S/C9H9NO3/c1-6-8(9(12)13-2)7(5-11)3-4-10-6/h3-4,10H,1-2H3
InChIKeyOHQUCJRNAHZFKC-UHFFFAOYSA-N
XLogP0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate (CID 176546033) is methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate is COC(=O)C1=C(C)NC=CC1=C=O.
What is the InChIKey of methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate?
The InChIKey is OHQUCJRNAHZFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-8(9(12)13-2)7(5-11)3-4-10-6/h3-4,10H,1-2H3.
What are the key properties of methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate?
methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(oxomethylidene)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 176546033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).