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

C7H5N5O — CID 68635672

IUPAC1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESO=c1[nH]c2nccn2c2[nH]ncc12
InChIInChI=1S/C7H5N5O/c13-6-4-3-9-11-5(4)12-2-1-8-7(12)10-6/h1-3H,(H,9,11)(H,8,10,13)
InChIKeyKCHDSBUSXBHBOK-UHFFFAOYSA-N
MW175.15 g/mol
LogP-0.10
Rot. Bonds

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

1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (PubChem CID 68635672) has the molecular formula C7H5N5O and a molecular weight of 175.15 g/mol. Its IUPAC name is 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

Molecular Properties

Compound Name1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
PubChem CID68635672
Molecular FormulaC7H5N5O
Molecular Weight175.15 g/mol
Exact Mass175.05
IUPAC Name1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESO=c1[nH]c2nccn2c2[nH]ncc12
InChIInChI=1S/C7H5N5O/c13-6-4-3-9-11-5(4)12-2-1-8-7(12)10-6/h1-3H,(H,9,11)(H,8,10,13)
InChIKeyKCHDSBUSXBHBOK-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The IUPAC name of 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (CID 68635672) is 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.
What is the SMILES notation for 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The canonical SMILES for 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is O=c1[nH]c2nccn2c2[nH]ncc12.
What is the InChIKey of 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The InChIKey is KCHDSBUSXBHBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O/c13-6-4-3-9-11-5(4)12-2-1-8-7(12)10-6/h1-3H,(H,9,11)(H,8,10,13).
What are the key properties of 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-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 1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is sourced from PubChem (CID 68635672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).