1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one

C8H6N4O — CID 54135814

IUPAC1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one
SMILESO=c1ncn2c3c1cnn3CC=C2
InChIInChI=1S/C8H6N4O/c13-7-6-4-10-12-3-1-2-11(5-9-7)8(6)12/h1-2,4-5H,3H2
InChIKeyNXPQBHBBNSQBRU-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.08
Rot. Bonds

About 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one

1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one (PubChem CID 54135814) has the molecular formula C8H6N4O and a molecular weight of 174.16 g/mol. Its IUPAC name is 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one.

Molecular Properties

Compound Name1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one
PubChem CID54135814
Molecular FormulaC8H6N4O
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Name1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one
SMILESO=c1ncn2c3c1cnn3CC=C2
InChIInChI=1S/C8H6N4O/c13-7-6-4-10-12-3-1-2-11(5-9-7)8(6)12/h1-2,4-5H,3H2
InChIKeyNXPQBHBBNSQBRU-UHFFFAOYSA-N
XLogP0.08
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one?
The IUPAC name of 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one (CID 54135814) is 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one.
What is the SMILES notation for 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one?
The canonical SMILES for 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one is O=c1ncn2c3c1cnn3CC=C2.
What is the InChIKey of 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one?
The InChIKey is NXPQBHBBNSQBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O/c13-7-6-4-10-12-3-1-2-11(5-9-7)8(6)12/h1-2,4-5H,3H2.
What are the key properties of 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one?
1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one has a molecular weight of 174.16 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraen-5-one is sourced from PubChem (CID 54135814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).