propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C10H16N2O3 — CID 19747986

IUPACpropyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCOC(=O)N1CCC=C(/C=N/O)C1
InChIInChI=1S/C10H16N2O3/c1-2-6-15-10(13)12-5-3-4-9(8-12)7-11-14/h4,7,14H,2-3,5-6,8H2,1H3/b11-7+
InChIKeyXJYYMEILNYJYOP-YRNVUSSQSA-N
MW212.25 g/mol
LogP1.63
Rot. Bonds3

About propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 19747986) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namepropyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID19747986
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namepropyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCOC(=O)N1CCC=C(/C=N/O)C1
InChIInChI=1S/C10H16N2O3/c1-2-6-15-10(13)12-5-3-4-9(8-12)7-11-14/h4,7,14H,2-3,5-6,8H2,1H3/b11-7+
InChIKeyXJYYMEILNYJYOP-YRNVUSSQSA-N
XLogP1.63
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 19747986) is propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCCOC(=O)N1CCC=C(/C=N/O)C1.
What is the InChIKey of propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XJYYMEILNYJYOP-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-6-15-10(13)12-5-3-4-9(8-12)7-11-14/h4,7,14H,2-3,5-6,8H2,1H3/b11-7+.
What are the key properties of propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 19747986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).