1,1,3,3-tetranitropropane

C3H4N4O8 — CID 10998651

IUPAC1,1,3,3-tetranitropropane
SMILESO=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2
InChIKeyAJHXPGZHSCGGIP-UHFFFAOYSA-N
MW224.09 g/mol
LogP-0.86
Rot. Bonds6

About 1,1,3,3-tetranitropropane

1,1,3,3-tetranitropropane (PubChem CID 10998651) has the molecular formula C3H4N4O8 and a molecular weight of 224.09 g/mol. Its IUPAC name is 1,1,3,3-tetranitropropane.

Molecular Properties

Compound Name1,1,3,3-tetranitropropane
PubChem CID10998651
Molecular FormulaC3H4N4O8
Molecular Weight224.09 g/mol
Exact Mass224.00
IUPAC Name1,1,3,3-tetranitropropane
SMILESO=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2
InChIKeyAJHXPGZHSCGGIP-UHFFFAOYSA-N
XLogP-0.86
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.09
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,1,3,3-tetranitropropane?
The IUPAC name of 1,1,3,3-tetranitropropane (CID 10998651) is 1,1,3,3-tetranitropropane.
What is the SMILES notation for 1,1,3,3-tetranitropropane?
The canonical SMILES for 1,1,3,3-tetranitropropane is O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,1,3,3-tetranitropropane?
The InChIKey is AJHXPGZHSCGGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2.
What are the key properties of 1,1,3,3-tetranitropropane?
1,1,3,3-tetranitropropane has a molecular weight of 224.09 g/mol, XLogP of -0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetranitropropane is sourced from PubChem (CID 10998651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).