1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one

C7H5N5O — CID 154371562

IUPAC1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one
SMILESO=c1[nH]nc2cnc3[nH]ccc3n12
InChIInChI=1S/C7H5N5O/c13-7-11-10-5-3-9-6-4(12(5)7)1-2-8-6/h1-3,8H,(H,11,13)
InChIKeyNBQUXJMQMYQFHF-UHFFFAOYSA-N
MW175.15 g/mol
LogP-0.10
Rot. Bonds

About 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one

1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one (PubChem CID 154371562) has the molecular formula C7H5N5O and a molecular weight of 175.15 g/mol. Its IUPAC name is 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one.

Molecular Properties

Compound Name1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one
PubChem CID154371562
Molecular FormulaC7H5N5O
Molecular Weight175.15 g/mol
Exact Mass175.05
IUPAC Name1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one
SMILESO=c1[nH]nc2cnc3[nH]ccc3n12
InChIInChI=1S/C7H5N5O/c13-7-11-10-5-3-9-6-4(12(5)7)1-2-8-6/h1-3,8H,(H,11,13)
InChIKeyNBQUXJMQMYQFHF-UHFFFAOYSA-N
XLogP-0.10
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one?
The IUPAC name of 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one (CID 154371562) is 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one.
What is the SMILES notation for 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one?
The canonical SMILES for 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one is O=c1[nH]nc2cnc3[nH]ccc3n12.
What is the InChIKey of 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one?
The InChIKey is NBQUXJMQMYQFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O/c13-7-11-10-5-3-9-6-4(12(5)7)1-2-8-6/h1-3,8H,(H,11,13).
What are the key properties of 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one?
1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one has a molecular weight of 175.15 g/mol, XLogP of -0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one is sourced from PubChem (CID 154371562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).