2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane

C13H22N2O — CID 143975766

IUPAC2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane
SMILESCC.CC.Cc1nc2c(o1)C=NC(C)C=C2
InChIInChI=1S/C9H10N2O.2C2H6/c1-6-3-4-8-9(5-10-6)12-7(2)11-8;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyBBAXZPRMSXDNFI-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.87
Rot. Bonds

About 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane

2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane (PubChem CID 143975766) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane.

Molecular Properties

Compound Name2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane
PubChem CID143975766
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane
SMILESCC.CC.Cc1nc2c(o1)C=NC(C)C=C2
InChIInChI=1S/C9H10N2O.2C2H6/c1-6-3-4-8-9(5-10-6)12-7(2)11-8;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyBBAXZPRMSXDNFI-UHFFFAOYSA-N
XLogP3.87
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane?
The IUPAC name of 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane (CID 143975766) is 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane.
What is the SMILES notation for 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane?
The canonical SMILES for 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane is CC.CC.Cc1nc2c(o1)C=NC(C)C=C2.
What is the InChIKey of 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane?
The InChIKey is BBAXZPRMSXDNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.2C2H6/c1-6-3-4-8-9(5-10-6)12-7(2)11-8;2*1-2/h3-6H,1-2H3;2*1-2H3.
What are the key properties of 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane?
2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane has a molecular weight of 222.33 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane is sourced from PubChem (CID 143975766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).