4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine

C6H4N6O6 — CID 101159181

IUPAC4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine
SMILESNc1c2c(c([N+](=O)[O-])c(N)c1[N+](=O)[O-])N1ON2O1
InChIInChI=1S/C6H4N6O6/c7-1-3(9(13)14)2(8)5-6(4(1)10(15)16)12-17-11(5)18-12/h7-8H2
InChIKeyPVSZZHWDBHTBJH-UHFFFAOYSA-N
MW256.13 g/mol
LogP0.00
Rot. Bonds2

About 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine

4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine (PubChem CID 101159181) has the molecular formula C6H4N6O6 and a molecular weight of 256.13 g/mol. Its IUPAC name is 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine.

Molecular Properties

Compound Name4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine
PubChem CID101159181
Molecular FormulaC6H4N6O6
Molecular Weight256.13 g/mol
Exact Mass256.02
IUPAC Name4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine
SMILESNc1c2c(c([N+](=O)[O-])c(N)c1[N+](=O)[O-])N1ON2O1
InChIInChI=1S/C6H4N6O6/c7-1-3(9(13)14)2(8)5-6(4(1)10(15)16)12-17-11(5)18-12/h7-8H2
InChIKeyPVSZZHWDBHTBJH-UHFFFAOYSA-N
XLogP0.00
TPSA163.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine?
The IUPAC name of 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine (CID 101159181) is 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine.
What is the SMILES notation for 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine?
The canonical SMILES for 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine is Nc1c2c(c([N+](=O)[O-])c(N)c1[N+](=O)[O-])N1ON2O1.
What is the InChIKey of 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine?
The InChIKey is PVSZZHWDBHTBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N6O6/c7-1-3(9(13)14)2(8)5-6(4(1)10(15)16)12-17-11(5)18-12/h7-8H2.
What are the key properties of 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine?
4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine has a molecular weight of 256.13 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine is sourced from PubChem (CID 101159181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).