1,5-diazido-2-nitropentane

C5H9N7O2 — CID 122400902

IUPAC1,5-diazido-2-nitropentane
SMILES[N-]=[N+]=NCCCC(CN=[N+]=[N-])[N+](=O)[O-]
InChIInChI=1S/C5H9N7O2/c6-10-8-3-1-2-5(12(13)14)4-9-11-7/h5H,1-4H2
InChIKeyZCNKJTRIXBJFSX-UHFFFAOYSA-N
MW199.17 g/mol
LogP2.03
Rot. Bonds7

About 1,5-diazido-2-nitropentane

1,5-diazido-2-nitropentane (PubChem CID 122400902) has the molecular formula C5H9N7O2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1,5-diazido-2-nitropentane.

Molecular Properties

Compound Name1,5-diazido-2-nitropentane
PubChem CID122400902
Molecular FormulaC5H9N7O2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name1,5-diazido-2-nitropentane
SMILES[N-]=[N+]=NCCCC(CN=[N+]=[N-])[N+](=O)[O-]
InChIInChI=1S/C5H9N7O2/c6-10-8-3-1-2-5(12(13)14)4-9-11-7/h5H,1-4H2
InChIKeyZCNKJTRIXBJFSX-UHFFFAOYSA-N
XLogP2.03
TPSA140.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-diazido-2-nitropentane?
The IUPAC name of 1,5-diazido-2-nitropentane (CID 122400902) is 1,5-diazido-2-nitropentane.
What is the SMILES notation for 1,5-diazido-2-nitropentane?
The canonical SMILES for 1,5-diazido-2-nitropentane is [N-]=[N+]=NCCCC(CN=[N+]=[N-])[N+](=O)[O-].
What is the InChIKey of 1,5-diazido-2-nitropentane?
The InChIKey is ZCNKJTRIXBJFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N7O2/c6-10-8-3-1-2-5(12(13)14)4-9-11-7/h5H,1-4H2.
What are the key properties of 1,5-diazido-2-nitropentane?
1,5-diazido-2-nitropentane has a molecular weight of 199.17 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diazido-2-nitropentane is sourced from PubChem (CID 122400902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).