1,1,1-trinitrooxypentan-2-yl nitrate

C5H8N4O12 — CID 140972392

IUPAC1,1,1-trinitrooxypentan-2-yl nitrate
SMILESCCCC(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H8N4O12/c1-2-3-4(18-6(10)11)5(19-7(12)13,20-8(14)15)21-9(16)17/h4H,2-3H2,1H3
InChIKeyZJWZZUGGRWMJFY-UHFFFAOYSA-N
MW316.14 g/mol
LogP-0.36
Rot. Bonds11

About 1,1,1-trinitrooxypentan-2-yl nitrate

1,1,1-trinitrooxypentan-2-yl nitrate (PubChem CID 140972392) has the molecular formula C5H8N4O12 and a molecular weight of 316.14 g/mol. Its IUPAC name is 1,1,1-trinitrooxypentan-2-yl nitrate.

Molecular Properties

Compound Name1,1,1-trinitrooxypentan-2-yl nitrate
PubChem CID140972392
Molecular FormulaC5H8N4O12
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name1,1,1-trinitrooxypentan-2-yl nitrate
SMILESCCCC(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H8N4O12/c1-2-3-4(18-6(10)11)5(19-7(12)13,20-8(14)15)21-9(16)17/h4H,2-3H2,1H3
InChIKeyZJWZZUGGRWMJFY-UHFFFAOYSA-N
XLogP-0.36
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.14
LogP ≤ 5-0.36
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 1,1,1-trinitrooxypentan-2-yl nitrate?
The IUPAC name of 1,1,1-trinitrooxypentan-2-yl nitrate (CID 140972392) is 1,1,1-trinitrooxypentan-2-yl nitrate.
What is the SMILES notation for 1,1,1-trinitrooxypentan-2-yl nitrate?
The canonical SMILES for 1,1,1-trinitrooxypentan-2-yl nitrate is CCCC(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,1,1-trinitrooxypentan-2-yl nitrate?
The InChIKey is ZJWZZUGGRWMJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O12/c1-2-3-4(18-6(10)11)5(19-7(12)13,20-8(14)15)21-9(16)17/h4H,2-3H2,1H3.
What are the key properties of 1,1,1-trinitrooxypentan-2-yl nitrate?
1,1,1-trinitrooxypentan-2-yl nitrate has a molecular weight of 316.14 g/mol, XLogP of -0.36, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trinitrooxypentan-2-yl nitrate is sourced from PubChem (CID 140972392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).