11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C11H16N4O — CID 169099964

IUPAC11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCC1Cc2nn3c(c2CN1C)C(=O)NCC3
InChIInChI=1S/C11H16N4O/c1-7-5-9-8(6-14(7)2)10-11(16)12-3-4-15(10)13-9/h7H,3-6H2,1-2H3,(H,12,16)
InChIKeyOKEKVRBKPRODQE-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.00
Rot. Bonds

About 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 169099964) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID169099964
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCC1Cc2nn3c(c2CN1C)C(=O)NCC3
InChIInChI=1S/C11H16N4O/c1-7-5-9-8(6-14(7)2)10-11(16)12-3-4-15(10)13-9/h7H,3-6H2,1-2H3,(H,12,16)
InChIKeyOKEKVRBKPRODQE-UHFFFAOYSA-N
XLogP0.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 169099964) is 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC1Cc2nn3c(c2CN1C)C(=O)NCC3.
What is the InChIKey of 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is OKEKVRBKPRODQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-7-5-9-8(6-14(7)2)10-11(16)12-3-4-15(10)13-9/h7H,3-6H2,1-2H3,(H,12,16).
What are the key properties of 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 220.28 g/mol, XLogP of 0.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 169099964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).