6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione

C11H14N4O2 — CID 11053570

IUPAC6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione
SMILESCCCn1c(=O)c2ncn3c2n(c1=O)CCC3
InChIInChI=1S/C11H14N4O2/c1-2-4-15-10(16)8-9-13(7-12-8)5-3-6-14(9)11(15)17/h7H,2-6H2,1H3
InChIKeyNXKXRPWHIFVVEA-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.17
Rot. Bonds2

About 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione

6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione (PubChem CID 11053570) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione.

Molecular Properties

Compound Name6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione
PubChem CID11053570
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione
SMILESCCCn1c(=O)c2ncn3c2n(c1=O)CCC3
InChIInChI=1S/C11H14N4O2/c1-2-4-15-10(16)8-9-13(7-12-8)5-3-6-14(9)11(15)17/h7H,2-6H2,1H3
InChIKeyNXKXRPWHIFVVEA-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione?
The IUPAC name of 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione (CID 11053570) is 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione.
What is the SMILES notation for 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione?
The canonical SMILES for 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione is CCCn1c(=O)c2ncn3c2n(c1=O)CCC3.
What is the InChIKey of 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione?
The InChIKey is NXKXRPWHIFVVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-2-4-15-10(16)8-9-13(7-12-8)5-3-6-14(9)11(15)17/h7H,2-6H2,1H3.
What are the key properties of 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione?
6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione has a molecular weight of 234.26 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-5,7-dione is sourced from PubChem (CID 11053570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).