10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C12H8N6O — CID 3072256

IUPAC10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESO=c1c2cn[nH]c2nc2n(-c3ccccc3)cnn12
InChIInChI=1S/C12H8N6O/c19-11-9-6-13-16-10(9)15-12-17(7-14-18(11)12)8-4-2-1-3-5-8/h1-7H,(H,13,16)
InChIKeyORYOEOFSALXTAH-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.76
Rot. Bonds1

About 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 3072256) has the molecular formula C12H8N6O and a molecular weight of 252.24 g/mol. Its IUPAC name is 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID3072256
Molecular FormulaC12H8N6O
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESO=c1c2cn[nH]c2nc2n(-c3ccccc3)cnn12
InChIInChI=1S/C12H8N6O/c19-11-9-6-13-16-10(9)15-12-17(7-14-18(11)12)8-4-2-1-3-5-8/h1-7H,(H,13,16)
InChIKeyORYOEOFSALXTAH-UHFFFAOYSA-N
XLogP0.76
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 3072256) is 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is O=c1c2cn[nH]c2nc2n(-c3ccccc3)cnn12.
What is the InChIKey of 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is ORYOEOFSALXTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O/c19-11-9-6-13-16-10(9)15-12-17(7-14-18(11)12)8-4-2-1-3-5-8/h1-7H,(H,13,16).
What are the key properties of 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 252.24 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 3072256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).