2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane

C7H10N12O12 — CID 158734747

IUPAC2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane
SMILESC.O=[N+]([O-])N1C2C3N([N+](=O)[O-])C1C1N([N+](=O)[O-])C(C(N1[N+](=O)[O-])N3[N+](=O)[O-])N2[N+](=O)[O-]
InChIInChI=1S/C6H6N12O12.CH4/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30;/h1-6H;1H4
InChIKeyILNRPGKIZOBUMA-UHFFFAOYSA-N
MW454.23 g/mol
LogP-3.40
Rot. Bonds6

About 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane

2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane (PubChem CID 158734747) has the molecular formula C7H10N12O12 and a molecular weight of 454.23 g/mol. Its IUPAC name is 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane.

Molecular Properties

Compound Name2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane
PubChem CID158734747
Molecular FormulaC7H10N12O12
Molecular Weight454.23 g/mol
Exact Mass454.05
IUPAC Name2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane
SMILESC.O=[N+]([O-])N1C2C3N([N+](=O)[O-])C1C1N([N+](=O)[O-])C(C(N1[N+](=O)[O-])N3[N+](=O)[O-])N2[N+](=O)[O-]
InChIInChI=1S/C6H6N12O12.CH4/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30;/h1-6H;1H4
InChIKeyILNRPGKIZOBUMA-UHFFFAOYSA-N
XLogP-3.40
TPSA278.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.23
LogP ≤ 5-3.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane?
The IUPAC name of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane (CID 158734747) is 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane.
What is the SMILES notation for 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane?
The canonical SMILES for 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane is C.O=[N+]([O-])N1C2C3N([N+](=O)[O-])C1C1N([N+](=O)[O-])C(C(N1[N+](=O)[O-])N3[N+](=O)[O-])N2[N+](=O)[O-].
What is the InChIKey of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane?
The InChIKey is ILNRPGKIZOBUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N12O12.CH4/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30;/h1-6H;1H4.
What are the key properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane?
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane has a molecular weight of 454.23 g/mol, XLogP of -3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane is sourced from PubChem (CID 158734747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).