3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C6H4N6O — CID 136748380

IUPAC3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESO=c1[nH]c2[nH]ncc2c2ncnn12
InChIInChI=1S/C6H4N6O/c13-6-10-4-3(1-8-11-4)5-7-2-9-12(5)6/h1-2H,(H2,8,10,11,13)
InChIKeyCJKZTBFQGVPLDM-UHFFFAOYSA-N
MW176.14 g/mol
LogP-0.71
Rot. Bonds

About 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 136748380) has the molecular formula C6H4N6O and a molecular weight of 176.14 g/mol. Its IUPAC name is 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID136748380
Molecular FormulaC6H4N6O
Molecular Weight176.14 g/mol
Exact Mass176.04
IUPAC Name3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESO=c1[nH]c2[nH]ncc2c2ncnn12
InChIInChI=1S/C6H4N6O/c13-6-10-4-3(1-8-11-4)5-7-2-9-12(5)6/h1-2H,(H2,8,10,11,13)
InChIKeyCJKZTBFQGVPLDM-UHFFFAOYSA-N
XLogP-0.71
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Related Compounds

1H-Pyrazolo[3,4-d]pyrimidin-4-amine
CID 75420
n-Methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221158
4-Butyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 137648214
4-Ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 137651058
4-Methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 137656448
4-Heptyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 137658211
1H-Pyrazolo(3,4-d)pyrimidine
CID 67499
1-propan-2-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 13011918
1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 13011919
1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 13011920
1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 13011921
1-(2-methylpropyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 13011922

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 136748380) is 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is O=c1[nH]c2[nH]ncc2c2ncnn12.
What is the InChIKey of 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is CJKZTBFQGVPLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N6O/c13-6-10-4-3(1-8-11-4)5-7-2-9-12(5)6/h1-2H,(H2,8,10,11,13).
What are the key properties of 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 176.14 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 136748380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).