2,3-dimethoxy-1,1,4,4-tetranitrobutane

C6H10N4O10 — CID 13405045

IUPAC2,3-dimethoxy-1,1,4,4-tetranitrobutane
SMILESCOC(C(OC)C([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10N4O10/c1-19-3(5(7(11)12)8(13)14)4(20-2)6(9(15)16)10(17)18/h3-6H,1-2H3
InChIKeyVINISDUFEYEQHR-UHFFFAOYSA-N
MW298.16 g/mol
LogP-1.22
Rot. Bonds9

About 2,3-dimethoxy-1,1,4,4-tetranitrobutane

2,3-dimethoxy-1,1,4,4-tetranitrobutane (PubChem CID 13405045) has the molecular formula C6H10N4O10 and a molecular weight of 298.16 g/mol. Its IUPAC name is 2,3-dimethoxy-1,1,4,4-tetranitrobutane.

Molecular Properties

Compound Name2,3-dimethoxy-1,1,4,4-tetranitrobutane
PubChem CID13405045
Molecular FormulaC6H10N4O10
Molecular Weight298.16 g/mol
Exact Mass298.04
IUPAC Name2,3-dimethoxy-1,1,4,4-tetranitrobutane
SMILESCOC(C(OC)C([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10N4O10/c1-19-3(5(7(11)12)8(13)14)4(20-2)6(9(15)16)10(17)18/h3-6H,1-2H3
InChIKeyVINISDUFEYEQHR-UHFFFAOYSA-N
XLogP-1.22
TPSA191.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 2,3-dimethoxy-1,1,4,4-tetranitrobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-1,1,4,4-tetranitrobutane?
The IUPAC name of 2,3-dimethoxy-1,1,4,4-tetranitrobutane (CID 13405045) is 2,3-dimethoxy-1,1,4,4-tetranitrobutane.
What is the SMILES notation for 2,3-dimethoxy-1,1,4,4-tetranitrobutane?
The canonical SMILES for 2,3-dimethoxy-1,1,4,4-tetranitrobutane is COC(C(OC)C([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,3-dimethoxy-1,1,4,4-tetranitrobutane?
The InChIKey is VINISDUFEYEQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O10/c1-19-3(5(7(11)12)8(13)14)4(20-2)6(9(15)16)10(17)18/h3-6H,1-2H3.
What are the key properties of 2,3-dimethoxy-1,1,4,4-tetranitrobutane?
2,3-dimethoxy-1,1,4,4-tetranitrobutane has a molecular weight of 298.16 g/mol, XLogP of -1.22, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-1,1,4,4-tetranitrobutane is sourced from PubChem (CID 13405045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).