1,5-dinitropenta-1,4-diene

C5H6N2O4 — CID 174846180

IUPAC1,5-dinitropenta-1,4-diene
SMILESO=[N+]([O-])C=CCC=C[N+](=O)[O-]
InChIInChI=1S/C5H6N2O4/c8-6(9)4-2-1-3-5-7(10)11/h2-5H,1H2
InChIKeyCRRQWLGHJXAYBY-UHFFFAOYSA-N
MW158.11 g/mol
LogP0.96
Rot. Bonds4

About 1,5-dinitropenta-1,4-diene

1,5-dinitropenta-1,4-diene (PubChem CID 174846180) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 1,5-dinitropenta-1,4-diene.

Molecular Properties

Compound Name1,5-dinitropenta-1,4-diene
PubChem CID174846180
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name1,5-dinitropenta-1,4-diene
SMILESO=[N+]([O-])C=CCC=C[N+](=O)[O-]
InChIInChI=1S/C5H6N2O4/c8-6(9)4-2-1-3-5-7(10)11/h2-5H,1H2
InChIKeyCRRQWLGHJXAYBY-UHFFFAOYSA-N
XLogP0.96
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,5-dinitropenta-1,4-diene?
The IUPAC name of 1,5-dinitropenta-1,4-diene (CID 174846180) is 1,5-dinitropenta-1,4-diene.
What is the SMILES notation for 1,5-dinitropenta-1,4-diene?
The canonical SMILES for 1,5-dinitropenta-1,4-diene is O=[N+]([O-])C=CCC=C[N+](=O)[O-].
What is the InChIKey of 1,5-dinitropenta-1,4-diene?
The InChIKey is CRRQWLGHJXAYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c8-6(9)4-2-1-3-5-7(10)11/h2-5H,1H2.
What are the key properties of 1,5-dinitropenta-1,4-diene?
1,5-dinitropenta-1,4-diene has a molecular weight of 158.11 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dinitropenta-1,4-diene is sourced from PubChem (CID 174846180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).