[(E)-2,3-dinitroprop-1-enyl]benzene

C9H8N2O4 — CID 166629651

IUPAC[(E)-2,3-dinitroprop-1-enyl]benzene
SMILESO=[N+]([O-])C/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+
InChIKeyFGGFZGPCSCPISX-RMKNXTFCSA-N
MW208.17 g/mol
LogP1.58
Rot. Bonds4

About [(E)-2,3-dinitroprop-1-enyl]benzene

[(E)-2,3-dinitroprop-1-enyl]benzene (PubChem CID 166629651) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is [(E)-2,3-dinitroprop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-2,3-dinitroprop-1-enyl]benzene
PubChem CID166629651
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name[(E)-2,3-dinitroprop-1-enyl]benzene
SMILESO=[N+]([O-])C/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+
InChIKeyFGGFZGPCSCPISX-RMKNXTFCSA-N
XLogP1.58
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.58
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 [(E)-2,3-dinitroprop-1-enyl]benzene?
The IUPAC name of [(E)-2,3-dinitroprop-1-enyl]benzene (CID 166629651) is [(E)-2,3-dinitroprop-1-enyl]benzene.
What is the SMILES notation for [(E)-2,3-dinitroprop-1-enyl]benzene?
The canonical SMILES for [(E)-2,3-dinitroprop-1-enyl]benzene is O=[N+]([O-])C/C(=C\c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(E)-2,3-dinitroprop-1-enyl]benzene?
The InChIKey is FGGFZGPCSCPISX-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+.
What are the key properties of [(E)-2,3-dinitroprop-1-enyl]benzene?
[(E)-2,3-dinitroprop-1-enyl]benzene has a molecular weight of 208.17 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3-dinitroprop-1-enyl]benzene is sourced from PubChem (CID 166629651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).