5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine

C9H10N2O2 — CID 69289602

IUPAC5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine
SMILESNc1cc2c(cc3n2CCCO3)o1
InChIInChI=1S/C9H10N2O2/c10-8-4-6-7(13-8)5-9-11(6)2-1-3-12-9/h4-5H,1-3,10H2
InChIKeyNFVDAFKMYQNZIN-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.60
Rot. Bonds

About 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine

5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine (PubChem CID 69289602) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine.

Molecular Properties

Compound Name5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine
PubChem CID69289602
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine
SMILESNc1cc2c(cc3n2CCCO3)o1
InChIInChI=1S/C9H10N2O2/c10-8-4-6-7(13-8)5-9-11(6)2-1-3-12-9/h4-5H,1-3,10H2
InChIKeyNFVDAFKMYQNZIN-UHFFFAOYSA-N
XLogP1.60
TPSA53.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine?
The IUPAC name of 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine (CID 69289602) is 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine.
What is the SMILES notation for 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine?
The canonical SMILES for 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine is Nc1cc2c(cc3n2CCCO3)o1.
What is the InChIKey of 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine?
The InChIKey is NFVDAFKMYQNZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-8-4-6-7(13-8)5-9-11(6)2-1-3-12-9/h4-5H,1-3,10H2.
What are the key properties of 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine?
5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine has a molecular weight of 178.19 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dioxa-1-azatricyclo[6.4.0.02,6]dodeca-2(6),3,7-trien-4-amine is sourced from PubChem (CID 69289602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).