(3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate

C5H8N4O12 — CID 141126724

IUPAC(3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate
SMILESCC(C)C(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H8N4O12/c1-3(2)4(18-6(10)11)5(19-7(12)13,20-8(14)15)21-9(16)17/h3-4H,1-2H3
InChIKeyAMHZCWZIBWPFHR-UHFFFAOYSA-N
MW316.14 g/mol
LogP-0.50
Rot. Bonds10

About (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate

(3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate (PubChem CID 141126724) has the molecular formula C5H8N4O12 and a molecular weight of 316.14 g/mol. Its IUPAC name is (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate.

Molecular Properties

Compound Name(3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate
PubChem CID141126724
Molecular FormulaC5H8N4O12
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name(3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate
SMILESCC(C)C(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H8N4O12/c1-3(2)4(18-6(10)11)5(19-7(12)13,20-8(14)15)21-9(16)17/h3-4H,1-2H3
InChIKeyAMHZCWZIBWPFHR-UHFFFAOYSA-N
XLogP-0.50
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.14
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate?
The IUPAC name of (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate (CID 141126724) is (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate.
What is the SMILES notation for (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate?
The canonical SMILES for (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate is CC(C)C(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate?
The InChIKey is AMHZCWZIBWPFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O12/c1-3(2)4(18-6(10)11)5(19-7(12)13,20-8(14)15)21-9(16)17/h3-4H,1-2H3.
What are the key properties of (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate?
(3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate has a molecular weight of 316.14 g/mol, XLogP of -0.50, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,1,1-trinitrooxybutan-2-yl) nitrate is sourced from PubChem (CID 141126724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).