2-nitro-1-(2-nitropropoxy)propane

C6H12N2O5 — CID 57149941

IUPAC2-nitro-1-(2-nitropropoxy)propane
SMILESCC(COCC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N2O5/c1-5(7(9)10)3-13-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3
InChIKeyZSQSOVSCEKTJIF-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.33
Rot. Bonds6

About 2-nitro-1-(2-nitropropoxy)propane

2-nitro-1-(2-nitropropoxy)propane (PubChem CID 57149941) has the molecular formula C6H12N2O5 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-nitro-1-(2-nitropropoxy)propane.

Molecular Properties

Compound Name2-nitro-1-(2-nitropropoxy)propane
PubChem CID57149941
Molecular FormulaC6H12N2O5
Molecular Weight192.17 g/mol
Exact Mass192.07
IUPAC Name2-nitro-1-(2-nitropropoxy)propane
SMILESCC(COCC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N2O5/c1-5(7(9)10)3-13-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3
InChIKeyZSQSOVSCEKTJIF-UHFFFAOYSA-N
XLogP0.33
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-nitro-1-(2-nitropropoxy)propane?
The IUPAC name of 2-nitro-1-(2-nitropropoxy)propane (CID 57149941) is 2-nitro-1-(2-nitropropoxy)propane.
What is the SMILES notation for 2-nitro-1-(2-nitropropoxy)propane?
The canonical SMILES for 2-nitro-1-(2-nitropropoxy)propane is CC(COCC(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-(2-nitropropoxy)propane?
The InChIKey is ZSQSOVSCEKTJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5/c1-5(7(9)10)3-13-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-nitro-1-(2-nitropropoxy)propane?
2-nitro-1-(2-nitropropoxy)propane has a molecular weight of 192.17 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-(2-nitropropoxy)propane is sourced from PubChem (CID 57149941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).