4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one

C12H8N4O — CID 144831428

IUPAC4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one
SMILESCn1cc2c(n1)c(=O)c1cnc3[nH]ccc2c31
InChIInChI=1S/C12H8N4O/c1-16-5-8-6-2-3-13-12-9(6)7(4-14-12)11(17)10(8)15-16/h2-5H,1H3,(H,13,14)
InChIKeyRZPDUCORYCWQCC-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.40
Rot. Bonds

About 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one

4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one (PubChem CID 144831428) has the molecular formula C12H8N4O and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one.

Molecular Properties

Compound Name4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one
PubChem CID144831428
Molecular FormulaC12H8N4O
Molecular Weight224.22 g/mol
Exact Mass224.07
IUPAC Name4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one
SMILESCn1cc2c(n1)c(=O)c1cnc3[nH]ccc2c31
InChIInChI=1S/C12H8N4O/c1-16-5-8-6-2-3-13-12-9(6)7(4-14-12)11(17)10(8)15-16/h2-5H,1H3,(H,13,14)
InChIKeyRZPDUCORYCWQCC-UHFFFAOYSA-N
XLogP1.40
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one?
The IUPAC name of 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one (CID 144831428) is 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one.
What is the SMILES notation for 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one?
The canonical SMILES for 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one is Cn1cc2c(n1)c(=O)c1cnc3[nH]ccc2c31.
What is the InChIKey of 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one?
The InChIKey is RZPDUCORYCWQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O/c1-16-5-8-6-2-3-13-12-9(6)7(4-14-12)11(17)10(8)15-16/h2-5H,1H3,(H,13,14).
What are the key properties of 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one?
4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one has a molecular weight of 224.22 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one is sourced from PubChem (CID 144831428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).