3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine

C15H28N4O8 — CID 134984789

IUPAC3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine
SMILESCCCCCC(C[N+](=O)[O-])ON1OC(CCCCC)CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H28N4O8/c1-3-5-7-9-13-11-15(17(22)23,18(24)25)19(26-13)27-14(12-16(20)21)10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWVJCOCGHFLQZRT-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.94
Rot. Bonds14

About 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine

3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine (PubChem CID 134984789) has the molecular formula C15H28N4O8 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine.

Molecular Properties

Compound Name3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine
PubChem CID134984789
Molecular FormulaC15H28N4O8
Molecular Weight392.41 g/mol
Exact Mass392.19
IUPAC Name3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine
SMILESCCCCCC(C[N+](=O)[O-])ON1OC(CCCCC)CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H28N4O8/c1-3-5-7-9-13-11-15(17(22)23,18(24)25)19(26-13)27-14(12-16(20)21)10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWVJCOCGHFLQZRT-UHFFFAOYSA-N
XLogP2.94
TPSA151.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine?
The IUPAC name of 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine (CID 134984789) is 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine.
What is the SMILES notation for 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine?
The canonical SMILES for 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine is CCCCCC(C[N+](=O)[O-])ON1OC(CCCCC)CC1([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine?
The InChIKey is WVJCOCGHFLQZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O8/c1-3-5-7-9-13-11-15(17(22)23,18(24)25)19(26-13)27-14(12-16(20)21)10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine?
3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine has a molecular weight of 392.41 g/mol, XLogP of 2.94, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine is sourced from PubChem (CID 134984789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).