1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane

C10H14Br4N2O6 — CID 88542144

IUPAC1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane
SMILESCOC1(OC)C(Br)(Br)CC([N+](=O)[O-])([N+](=O)[O-])C(C)(C)C1(Br)Br
InChIInChI=1S/C10H14Br4N2O6/c1-6(2)8(15(17)18,16(19)20)5-7(11,12)10(21-3,22-4)9(6,13)14/h5H2,1-4H3
InChIKeyCQOFJEMCDVFCPI-UHFFFAOYSA-N
MW577.85 g/mol
LogP3.63
Rot. Bonds4

About 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane

1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane (PubChem CID 88542144) has the molecular formula C10H14Br4N2O6 and a molecular weight of 577.85 g/mol. Its IUPAC name is 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane.

Molecular Properties

Compound Name1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane
PubChem CID88542144
Molecular FormulaC10H14Br4N2O6
Molecular Weight577.85 g/mol
Exact Mass573.76
IUPAC Name1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane
SMILESCOC1(OC)C(Br)(Br)CC([N+](=O)[O-])([N+](=O)[O-])C(C)(C)C1(Br)Br
InChIInChI=1S/C10H14Br4N2O6/c1-6(2)8(15(17)18,16(19)20)5-7(11,12)10(21-3,22-4)9(6,13)14/h5H2,1-4H3
InChIKeyCQOFJEMCDVFCPI-UHFFFAOYSA-N
XLogP3.63
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.85
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane?
The IUPAC name of 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane (CID 88542144) is 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane.
What is the SMILES notation for 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane?
The canonical SMILES for 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane is COC1(OC)C(Br)(Br)CC([N+](=O)[O-])([N+](=O)[O-])C(C)(C)C1(Br)Br.
What is the InChIKey of 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane?
The InChIKey is CQOFJEMCDVFCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br4N2O6/c1-6(2)8(15(17)18,16(19)20)5-7(11,12)10(21-3,22-4)9(6,13)14/h5H2,1-4H3.
What are the key properties of 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane?
1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane has a molecular weight of 577.85 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrabromo-2,2-dimethoxy-4,4-dimethyl-5,5-dinitrocyclohexane is sourced from PubChem (CID 88542144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).