6,6-dinitrohexa-3,5-dienimidamide

C6H8N4O4 — CID 91235769

IUPAC6,6-dinitrohexa-3,5-dienimidamide
SMILES[H]/N=C(\N)CC=CC=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H8N4O4/c7-5(8)3-1-2-4-6(9(11)12)10(13)14/h1-2,4H,3H2,(H3,7,8)
InChIKeyPPDSKFGDFCLFOS-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.26
Rot. Bonds5

About 6,6-dinitrohexa-3,5-dienimidamide

6,6-dinitrohexa-3,5-dienimidamide (PubChem CID 91235769) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 6,6-dinitrohexa-3,5-dienimidamide.

Molecular Properties

Compound Name6,6-dinitrohexa-3,5-dienimidamide
PubChem CID91235769
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name6,6-dinitrohexa-3,5-dienimidamide
SMILES[H]/N=C(\N)CC=CC=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H8N4O4/c7-5(8)3-1-2-4-6(9(11)12)10(13)14/h1-2,4H,3H2,(H3,7,8)
InChIKeyPPDSKFGDFCLFOS-UHFFFAOYSA-N
XLogP0.26
TPSA136.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dinitrohexa-3,5-dienimidamide?
The IUPAC name of 6,6-dinitrohexa-3,5-dienimidamide (CID 91235769) is 6,6-dinitrohexa-3,5-dienimidamide.
What is the SMILES notation for 6,6-dinitrohexa-3,5-dienimidamide?
The canonical SMILES for 6,6-dinitrohexa-3,5-dienimidamide is [H]/N=C(\N)CC=CC=C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 6,6-dinitrohexa-3,5-dienimidamide?
The InChIKey is PPDSKFGDFCLFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c7-5(8)3-1-2-4-6(9(11)12)10(13)14/h1-2,4H,3H2,(H3,7,8).
What are the key properties of 6,6-dinitrohexa-3,5-dienimidamide?
6,6-dinitrohexa-3,5-dienimidamide has a molecular weight of 200.15 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dinitrohexa-3,5-dienimidamide is sourced from PubChem (CID 91235769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).