1-oxa-3-azacyclohexa-2,4,5-triene

C4H3NO — CID 91048363

IUPAC1-oxa-3-azacyclohexa-2,4,5-triene
SMILESC1=CN=COC=1
InChIInChI=1S/C4H3NO/c1-2-5-4-6-3-1/h2-4H
InChIKeyQWCNFEFQFVWBNU-UHFFFAOYSA-N
MW81.07 g/mol
LogP0.67
Rot. Bonds

About 1-oxa-3-azacyclohexa-2,4,5-triene

1-oxa-3-azacyclohexa-2,4,5-triene (PubChem CID 91048363) has the molecular formula C4H3NO and a molecular weight of 81.07 g/mol. Its IUPAC name is 1-oxa-3-azacyclohexa-2,4,5-triene.

Molecular Properties

Compound Name1-oxa-3-azacyclohexa-2,4,5-triene
PubChem CID91048363
Molecular FormulaC4H3NO
Molecular Weight81.07 g/mol
Exact Mass81.02
IUPAC Name1-oxa-3-azacyclohexa-2,4,5-triene
SMILESC1=CN=COC=1
InChIInChI=1S/C4H3NO/c1-2-5-4-6-3-1/h2-4H
InChIKeyQWCNFEFQFVWBNU-UHFFFAOYSA-N
XLogP0.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.07
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-3-azacyclohexa-2,4,5-triene?
The IUPAC name of 1-oxa-3-azacyclohexa-2,4,5-triene (CID 91048363) is 1-oxa-3-azacyclohexa-2,4,5-triene.
What is the SMILES notation for 1-oxa-3-azacyclohexa-2,4,5-triene?
The canonical SMILES for 1-oxa-3-azacyclohexa-2,4,5-triene is C1=CN=COC=1.
What is the InChIKey of 1-oxa-3-azacyclohexa-2,4,5-triene?
The InChIKey is QWCNFEFQFVWBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO/c1-2-5-4-6-3-1/h2-4H.
What are the key properties of 1-oxa-3-azacyclohexa-2,4,5-triene?
1-oxa-3-azacyclohexa-2,4,5-triene has a molecular weight of 81.07 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-3-azacyclohexa-2,4,5-triene is sourced from PubChem (CID 91048363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).