3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene

C8H17N3O2 — CID 170244805

IUPAC3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene
SMILESCC1COCCOCC/N=N\N1C
InChIInChI=1S/C8H17N3O2/c1-8-7-13-6-5-12-4-3-9-10-11(8)2/h8H,3-7H2,1-2H3/b10-9-
InChIKeyIMMVJFHZIOYQEG-KTKRTIGZSA-N
MW187.24 g/mol
LogP0.72
Rot. Bonds

About 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene

3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene (PubChem CID 170244805) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene.

Molecular Properties

Compound Name3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene
PubChem CID170244805
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene
SMILESCC1COCCOCC/N=N\N1C
InChIInChI=1S/C8H17N3O2/c1-8-7-13-6-5-12-4-3-9-10-11(8)2/h8H,3-7H2,1-2H3/b10-9-
InChIKeyIMMVJFHZIOYQEG-KTKRTIGZSA-N
XLogP0.72
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene?
The IUPAC name of 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene (CID 170244805) is 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene.
What is the SMILES notation for 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene?
The canonical SMILES for 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene is CC1COCCOCC/N=N\N1C.
What is the InChIKey of 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene?
The InChIKey is IMMVJFHZIOYQEG-KTKRTIGZSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-8-7-13-6-5-12-4-3-9-10-11(8)2/h8H,3-7H2,1-2H3/b10-9-.
What are the key properties of 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene?
3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene has a molecular weight of 187.24 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,9-dioxa-4,5,6-triazacycloundec-5-ene is sourced from PubChem (CID 170244805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).