methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate

C12H15NO3 — CID 23004078

IUPACmethyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=NC(C)=C(C(=O)OC)CC1=C=O
InChIInChI=1S/C12H15NO3/c1-4-5-11-9(7-14)6-10(8(2)13-11)12(15)16-3/h4-6H2,1-3H3
InChIKeyPLMGABBVZPNMCV-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.84
Rot. Bonds3

About methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate

methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate (PubChem CID 23004078) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate
PubChem CID23004078
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=NC(C)=C(C(=O)OC)CC1=C=O
InChIInChI=1S/C12H15NO3/c1-4-5-11-9(7-14)6-10(8(2)13-11)12(15)16-3/h4-6H2,1-3H3
InChIKeyPLMGABBVZPNMCV-UHFFFAOYSA-N
XLogP1.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
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-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate (CID 23004078) is methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate is CCCC1=NC(C)=C(C(=O)OC)CC1=C=O.
What is the InChIKey of methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate?
The InChIKey is PLMGABBVZPNMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-5-11-9(7-14)6-10(8(2)13-11)12(15)16-3/h4-6H2,1-3H3.
What are the key properties of methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate?
methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 23004078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).