2-methyl-3,3-dinitrohexane

C7H14N2O4 — CID 134996081

IUPAC2-methyl-3,3-dinitrohexane
SMILESCCCC(C(C)C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H14N2O4/c1-4-5-7(6(2)3,8(10)11)9(12)13/h6H,4-5H2,1-3H3
InChIKeyJDJBOEPBSPJENW-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.69
Rot. Bonds5

About 2-methyl-3,3-dinitrohexane

2-methyl-3,3-dinitrohexane (PubChem CID 134996081) has the molecular formula C7H14N2O4 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-methyl-3,3-dinitrohexane.

Molecular Properties

Compound Name2-methyl-3,3-dinitrohexane
PubChem CID134996081
Molecular FormulaC7H14N2O4
Molecular Weight190.20 g/mol
Exact Mass190.10
IUPAC Name2-methyl-3,3-dinitrohexane
SMILESCCCC(C(C)C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H14N2O4/c1-4-5-7(6(2)3,8(10)11)9(12)13/h6H,4-5H2,1-3H3
InChIKeyJDJBOEPBSPJENW-UHFFFAOYSA-N
XLogP1.69
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-dinitrohexane?
The IUPAC name of 2-methyl-3,3-dinitrohexane (CID 134996081) is 2-methyl-3,3-dinitrohexane.
What is the SMILES notation for 2-methyl-3,3-dinitrohexane?
The canonical SMILES for 2-methyl-3,3-dinitrohexane is CCCC(C(C)C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-methyl-3,3-dinitrohexane?
The InChIKey is JDJBOEPBSPJENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4/c1-4-5-7(6(2)3,8(10)11)9(12)13/h6H,4-5H2,1-3H3.
What are the key properties of 2-methyl-3,3-dinitrohexane?
2-methyl-3,3-dinitrohexane has a molecular weight of 190.20 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-dinitrohexane is sourced from PubChem (CID 134996081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).