1,2,4,5-tetranitrooxypentan-3-yl nitrate

C5H7N5O15 — CID 57448943

IUPAC1,2,4,5-tetranitrooxypentan-3-yl nitrate
SMILESO=[N+]([O-])OCC(O[N+](=O)[O-])C(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H7N5O15/c11-6(12)21-1-3(23-8(15)16)5(25-10(19)20)4(24-9(17)18)2-22-7(13)14/h3-5H,1-2H2
InChIKeySTNMPEICBMBFAP-UHFFFAOYSA-N
MW377.13 g/mol
LogP-1.87
Rot. Bonds14

About 1,2,4,5-tetranitrooxypentan-3-yl nitrate

1,2,4,5-tetranitrooxypentan-3-yl nitrate (PubChem CID 57448943) has the molecular formula C5H7N5O15 and a molecular weight of 377.13 g/mol. Its IUPAC name is 1,2,4,5-tetranitrooxypentan-3-yl nitrate.

Molecular Properties

Compound Name1,2,4,5-tetranitrooxypentan-3-yl nitrate
PubChem CID57448943
Molecular FormulaC5H7N5O15
Molecular Weight377.13 g/mol
Exact Mass376.99
IUPAC Name1,2,4,5-tetranitrooxypentan-3-yl nitrate
SMILESO=[N+]([O-])OCC(O[N+](=O)[O-])C(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H7N5O15/c11-6(12)21-1-3(23-8(15)16)5(25-10(19)20)4(24-9(17)18)2-22-7(13)14/h3-5H,1-2H2
InChIKeySTNMPEICBMBFAP-UHFFFAOYSA-N
XLogP-1.87
TPSA261.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.13
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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 1,2,4,5-tetranitrooxypentan-3-yl nitrate?
The IUPAC name of 1,2,4,5-tetranitrooxypentan-3-yl nitrate (CID 57448943) is 1,2,4,5-tetranitrooxypentan-3-yl nitrate.
What is the SMILES notation for 1,2,4,5-tetranitrooxypentan-3-yl nitrate?
The canonical SMILES for 1,2,4,5-tetranitrooxypentan-3-yl nitrate is O=[N+]([O-])OCC(O[N+](=O)[O-])C(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,2,4,5-tetranitrooxypentan-3-yl nitrate?
The InChIKey is STNMPEICBMBFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O15/c11-6(12)21-1-3(23-8(15)16)5(25-10(19)20)4(24-9(17)18)2-22-7(13)14/h3-5H,1-2H2.
What are the key properties of 1,2,4,5-tetranitrooxypentan-3-yl nitrate?
1,2,4,5-tetranitrooxypentan-3-yl nitrate has a molecular weight of 377.13 g/mol, XLogP of -1.87, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetranitrooxypentan-3-yl nitrate is sourced from PubChem (CID 57448943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).