1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C10H16N4O4 — CID 10198994

IUPAC1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCN1CC(=O)NCC(=O)NCC(=O)N(C)CC1=O
InChIInChI=1S/C10H16N4O4/c1-13-5-8(16)11-3-7(15)12-4-9(17)14(2)6-10(13)18/h3-6H2,1-2H3,(H,11,16)(H,12,15)
InChIKeyVQXNOVFPHWPHBE-UHFFFAOYSA-N
MW256.26 g/mol
LogP-2.85
Rot. Bonds

About 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 10198994) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID10198994
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCN1CC(=O)NCC(=O)NCC(=O)N(C)CC1=O
InChIInChI=1S/C10H16N4O4/c1-13-5-8(16)11-3-7(15)12-4-9(17)14(2)6-10(13)18/h3-6H2,1-2H3,(H,11,16)(H,12,15)
InChIKeyVQXNOVFPHWPHBE-UHFFFAOYSA-N
XLogP-2.85
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-2.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 10198994) is 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CN1CC(=O)NCC(=O)NCC(=O)N(C)CC1=O.
What is the InChIKey of 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is VQXNOVFPHWPHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-13-5-8(16)11-3-7(15)12-4-9(17)14(2)6-10(13)18/h3-6H2,1-2H3,(H,11,16)(H,12,15).
What are the key properties of 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 256.26 g/mol, XLogP of -2.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 10198994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).