9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione

C11H14N4O2 — CID 51058661

IUPAC9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione
SMILESCCCc1nc2c(=O)n(C)c(=O)n3c2n1CC3
InChIInChI=1S/C11H14N4O2/c1-3-4-7-12-8-9-14(7)5-6-15(9)11(17)13(2)10(8)16/h3-6H2,1-2H3
InChIKeyQJRUCRXEHJKPAX-UHFFFAOYSA-N
MW234.26 g/mol
LogP-0.14
Rot. Bonds2

About 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione

9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione (PubChem CID 51058661) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione.

Molecular Properties

Compound Name9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione
PubChem CID51058661
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione
SMILESCCCc1nc2c(=O)n(C)c(=O)n3c2n1CC3
InChIInChI=1S/C11H14N4O2/c1-3-4-7-12-8-9-14(7)5-6-15(9)11(17)13(2)10(8)16/h3-6H2,1-2H3
InChIKeyQJRUCRXEHJKPAX-UHFFFAOYSA-N
XLogP-0.14
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione?
The IUPAC name of 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione (CID 51058661) is 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione.
What is the SMILES notation for 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione?
The canonical SMILES for 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione is CCCc1nc2c(=O)n(C)c(=O)n3c2n1CC3.
What is the InChIKey of 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione?
The InChIKey is QJRUCRXEHJKPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-3-4-7-12-8-9-14(7)5-6-15(9)11(17)13(2)10(8)16/h3-6H2,1-2H3.
What are the key properties of 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione?
9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione has a molecular weight of 234.26 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-propyl-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-5,7(11)-diene-8,10-dione is sourced from PubChem (CID 51058661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).