methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate

C11H16N2O3 — CID 146440401

IUPACmethyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(NC(C)C)C=C(C=O)C1
InChIInChI=1S/C11H16N2O3/c1-8(2)12-13-5-9(7-14)4-10(6-13)11(15)16-3/h5-8,12H,4H2,1-3H3
InChIKeyQOVNDIMZWDAZDS-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.74
Rot. Bonds4

About methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate

methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate (PubChem CID 146440401) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate
PubChem CID146440401
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(NC(C)C)C=C(C=O)C1
InChIInChI=1S/C11H16N2O3/c1-8(2)12-13-5-9(7-14)4-10(6-13)11(15)16-3/h5-8,12H,4H2,1-3H3
InChIKeyQOVNDIMZWDAZDS-UHFFFAOYSA-N
XLogP0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate (CID 146440401) is methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(NC(C)C)C=C(C=O)C1.
What is the InChIKey of methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate?
The InChIKey is QOVNDIMZWDAZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(2)12-13-5-9(7-14)4-10(6-13)11(15)16-3/h5-8,12H,4H2,1-3H3.
What are the key properties of methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate?
methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 146440401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).