2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene

C7H9NO — CID 126626557

IUPAC2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene
SMILESCC(C)C1=CN=C=CO1
InChIInChI=1S/C7H9NO/c1-6(2)7-5-8-3-4-9-7/h4-6H,1-2H3
InChIKeyXIOROERFOSDVFX-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.70
Rot. Bonds1

About 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene

2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene (PubChem CID 126626557) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene.

Molecular Properties

Compound Name2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene
PubChem CID126626557
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene
SMILESCC(C)C1=CN=C=CO1
InChIInChI=1S/C7H9NO/c1-6(2)7-5-8-3-4-9-7/h4-6H,1-2H3
InChIKeyXIOROERFOSDVFX-UHFFFAOYSA-N
XLogP1.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene?
The IUPAC name of 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene (CID 126626557) is 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene.
What is the SMILES notation for 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene?
The canonical SMILES for 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene is CC(C)C1=CN=C=CO1.
What is the InChIKey of 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene?
The InChIKey is XIOROERFOSDVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-6(2)7-5-8-3-4-9-7/h4-6H,1-2H3.
What are the key properties of 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene?
2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene has a molecular weight of 123.15 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-oxa-4-azacyclohexa-2,4,5-triene is sourced from PubChem (CID 126626557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).