1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane

C8N12O24 — CID 87483843

IUPAC1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane
SMILESO=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])C12C3(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C1(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C23C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8N12O24/c21-9(22)5(10(23)24,11(25)26)1-2(6(12(27)28,13(29)30)14(31)32)3(1,7(15(33)34,16(35)36)17(37)38)4(1,2)8(18(39)40,19(41)42)20(43)44
InChIKeyISEAXOQBOZTHHY-UHFFFAOYSA-N
MW648.15 g/mol
LogP-4.09
Rot. Bonds16

About 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane

1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane (PubChem CID 87483843) has the molecular formula C8N12O24 and a molecular weight of 648.15 g/mol. Its IUPAC name is 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane.

Molecular Properties

Compound Name1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane
PubChem CID87483843
Molecular FormulaC8N12O24
Molecular Weight648.15 g/mol
Exact Mass647.91
IUPAC Name1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane
SMILESO=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])C12C3(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C1(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C23C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8N12O24/c21-9(22)5(10(23)24,11(25)26)1-2(6(12(27)28,13(29)30)14(31)32)3(1,7(15(33)34,16(35)36)17(37)38)4(1,2)8(18(39)40,19(41)42)20(43)44
InChIKeyISEAXOQBOZTHHY-UHFFFAOYSA-N
XLogP-4.09
TPSA517.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.15
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

trinitromethylmercury(1+)
CID 4275595
trinitromethyl nitrate
CID 54309113
sulfane;trichloro(nitro)methane
CID 158062482
barium(2+);λ2-plumbane;chloride;nitrate
CID 174590584
λ2-plumbane;nitric acid;nitrate
CID 173329498
2,2-dimethylpropane trinitrate
CID 18674756
nitrate nitrite
CID 22182872
ruthenium(3+) nitrate
CID 21124620
technetium(7+) heptanitrate
CID 23031034
palladium(2+) nitrate
CID 15793330
europium(3+) trinitrate
CID 24983
niobium(3+) trinitrate
CID 14693735

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane?
The IUPAC name of 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane (CID 87483843) is 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane.
What is the SMILES notation for 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane?
The canonical SMILES for 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane is O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])C12C3(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C1(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C23C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane?
The InChIKey is ISEAXOQBOZTHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8N12O24/c21-9(22)5(10(23)24,11(25)26)1-2(6(12(27)28,13(29)30)14(31)32)3(1,7(15(33)34,16(35)36)17(37)38)4(1,2)8(18(39)40,19(41)42)20(43)44.
What are the key properties of 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane?
1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane has a molecular weight of 648.15 g/mol, XLogP of -4.09, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane is sourced from PubChem (CID 87483843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).