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

C13H10N6O — CID 3072257

IUPAC10-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1ccc(-n2cnn3c(=O)c4cn[nH]c4nc23)cc1
InChIInChI=1S/C13H10N6O/c1-8-2-4-9(5-3-8)18-7-15-19-12(20)10-6-14-17-11(10)16-13(18)19/h2-7H,1H3,(H,14,17)
InChIKeyDHXQGGSSFZWLDA-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.06
Rot. Bonds1

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

10-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 3072257) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is 10-(4-methylphenyl)-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-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID3072257
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name10-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1ccc(-n2cnn3c(=O)c4cn[nH]c4nc23)cc1
InChIInChI=1S/C13H10N6O/c1-8-2-4-9(5-3-8)18-7-15-19-12(20)10-6-14-17-11(10)16-13(18)19/h2-7H,1H3,(H,14,17)
InChIKeyDHXQGGSSFZWLDA-UHFFFAOYSA-N
XLogP1.06
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methylphenyl)-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-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 3072257) is 10-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is Cc1ccc(-n2cnn3c(=O)c4cn[nH]c4nc23)cc1.
What is the InChIKey of 10-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is DHXQGGSSFZWLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O/c1-8-2-4-9(5-3-8)18-7-15-19-12(20)10-6-14-17-11(10)16-13(18)19/h2-7H,1H3,(H,14,17).
What are the key properties of 10-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
10-(4-methylphenyl)-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 266.26 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylphenyl)-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 3072257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).