1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone

C12H16N4O4 — CID 142041978

IUPAC1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone
SMILESO=C1CNC(=O)CNC(=O)C2=CCCCN2C(=O)CN1
InChIInChI=1S/C12H16N4O4/c17-9-5-13-10(18)6-15-12(20)8-3-1-2-4-16(8)11(19)7-14-9/h3H,1-2,4-7H2,(H,13,18)(H,14,17)(H,15,20)
InChIKeyWTAJHEZBBSPZHL-UHFFFAOYSA-N
MW280.28 g/mol
LogP-2.15
Rot. Bonds

About 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone

1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone (PubChem CID 142041978) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone.

Molecular Properties

Compound Name1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone
PubChem CID142041978
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone
SMILESO=C1CNC(=O)CNC(=O)C2=CCCCN2C(=O)CN1
InChIInChI=1S/C12H16N4O4/c17-9-5-13-10(18)6-15-12(20)8-3-1-2-4-16(8)11(19)7-14-9/h3H,1-2,4-7H2,(H,13,18)(H,14,17)(H,15,20)
InChIKeyWTAJHEZBBSPZHL-UHFFFAOYSA-N
XLogP-2.15
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone?
The IUPAC name of 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone (CID 142041978) is 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone.
What is the SMILES notation for 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone?
The canonical SMILES for 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone is O=C1CNC(=O)CNC(=O)C2=CCCCN2C(=O)CN1.
What is the InChIKey of 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone?
The InChIKey is WTAJHEZBBSPZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-9-5-13-10(18)6-15-12(20)8-3-1-2-4-16(8)11(19)7-14-9/h3H,1-2,4-7H2,(H,13,18)(H,14,17)(H,15,20).
What are the key properties of 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone?
1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone has a molecular weight of 280.28 g/mol, XLogP of -2.15, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrazabicyclo[10.4.0]hexadec-12-ene-2,5,8,11-tetrone is sourced from PubChem (CID 142041978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).