3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione

C7H12N2O3 — CID 145280798

IUPAC3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione
SMILESCN1COCCC(=O)N(C)C1=O
InChIInChI=1S/C7H12N2O3/c1-8-5-12-4-3-6(10)9(2)7(8)11/h3-5H2,1-2H3
InChIKeyXKJDZQVQQNRQAP-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds

About 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione

3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione (PubChem CID 145280798) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione
PubChem CID145280798
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione
SMILESCN1COCCC(=O)N(C)C1=O
InChIInChI=1S/C7H12N2O3/c1-8-5-12-4-3-6(10)9(2)7(8)11/h3-5H2,1-2H3
InChIKeyXKJDZQVQQNRQAP-UHFFFAOYSA-N
XLogP-0.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1,3-oxazepan-4-one
CID 15561483
3-methyl-1,3-oxazocan-4-one
CID 178099601
1,3,5-trimethyl-1,3,5-triazepane-2,4,6-trione
CID 139515723
1-methylpyrrolidin-2-one;oxetane
CID 170438379
1,3-dimethylimidazolidine-2,4-dione;1,3-dimethyl-4-methylideneimidazolidin-2-one
CID 159940640
1,3-dimethylimidazolidine-2,4-dione;imidazolidine-2,4-dione
CID 71073934
1,3-dimethylimidazolidine-2,4-dione;ethane;1-ethyl-3-methylimidazolidine-2,4-dione
CID 142135438
4-[2-(methylamino)ethyl]-1,4-oxazepan-5-one
CID 130524511
1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione
CID 12864692
7,8-dichloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82232150
5,8,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230318
ethane;1-methylpiperidine-2,6-dione;1-methylpiperidin-2-one
CID 142822980

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione?
The IUPAC name of 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione (CID 145280798) is 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione.
What is the SMILES notation for 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione?
The canonical SMILES for 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione is CN1COCCC(=O)N(C)C1=O.
What is the InChIKey of 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione?
The InChIKey is XKJDZQVQQNRQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-8-5-12-4-3-6(10)9(2)7(8)11/h3-5H2,1-2H3.
What are the key properties of 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione?
3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione has a molecular weight of 172.18 g/mol, XLogP of -0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,3,5-oxadiazocane-4,6-dione is sourced from PubChem (CID 145280798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).