(6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate

C12H12N2O3 — CID 156903195

IUPAC(6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate
SMILESCC#Cc1ccc(OOC(=O)N2CCC2)cn1
InChIInChI=1S/C12H12N2O3/c1-2-4-10-5-6-11(9-13-10)16-17-12(15)14-7-3-8-14/h5-6,9H,3,7-8H2,1H3
InChIKeyFUWQXAAITYTXMW-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.59
Rot. Bonds2

About (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate

(6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate (PubChem CID 156903195) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate.

Molecular Properties

Compound Name(6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate
PubChem CID156903195
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate
SMILESCC#Cc1ccc(OOC(=O)N2CCC2)cn1
InChIInChI=1S/C12H12N2O3/c1-2-4-10-5-6-11(9-13-10)16-17-12(15)14-7-3-8-14/h5-6,9H,3,7-8H2,1H3
InChIKeyFUWQXAAITYTXMW-UHFFFAOYSA-N
XLogP1.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl) azetidine-1-carboperoxoate
CID 168984671
(6-tert-butyl-3-pyridinyl) azetidine-1-carboxylate
CID 175498808
(6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate
CID 176881727
(6-methoxy-3-pyridinyl) piperidine-1-carboxylate
CID 176955867
(3-aminophenyl) pyrrolidine-1-carboperoxoate
CID 142786156
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
(6-methyl-3-pyridinyl) 4-hydroxypiperidine-1-carboxylate
CID 58270753
(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
CID 89421681
pyridazin-4-yl piperidine-1-carboxylate
CID 175189691
(3-bromo-5-iodophenyl) piperidine-1-carboperoxoate
CID 176680595
(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805

Frequently Asked Questions

What is the IUPAC name of (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate?
The IUPAC name of (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate (CID 156903195) is (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate.
What is the SMILES notation for (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate?
The canonical SMILES for (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate is CC#Cc1ccc(OOC(=O)N2CCC2)cn1.
What is the InChIKey of (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate?
The InChIKey is FUWQXAAITYTXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-4-10-5-6-11(9-13-10)16-17-12(15)14-7-3-8-14/h5-6,9H,3,7-8H2,1H3.
What are the key properties of (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate?
(6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate has a molecular weight of 232.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-prop-1-ynyl-3-pyridinyl) azetidine-1-carboperoxoate is sourced from PubChem (CID 156903195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).