[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene

C17H14N2O4 — CID 101168619

IUPAC[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene
SMILESO=[N+]([O-])/C(=C/c1ccccc1)C1([N+](=O)[O-])CC1c1ccccc1
InChIInChI=1S/C17H14N2O4/c20-18(21)16(11-13-7-3-1-4-8-13)17(19(22)23)12-15(17)14-9-5-2-6-10-14/h1-11,15H,12H2/b16-11+
InChIKeySTKHFJSZMCHUDR-LFIBNONCSA-N
MW310.31 g/mol
LogP3.51
Rot. Bonds5

About [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene

[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene (PubChem CID 101168619) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene
PubChem CID101168619
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene
SMILESO=[N+]([O-])/C(=C/c1ccccc1)C1([N+](=O)[O-])CC1c1ccccc1
InChIInChI=1S/C17H14N2O4/c20-18(21)16(11-13-7-3-1-4-8-13)17(19(22)23)12-15(17)14-9-5-2-6-10-14/h1-11,15H,12H2/b16-11+
InChIKeySTKHFJSZMCHUDR-LFIBNONCSA-N
XLogP3.51
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.51
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-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene?
The IUPAC name of [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene (CID 101168619) is [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene.
What is the SMILES notation for [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene?
The canonical SMILES for [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene is O=[N+]([O-])/C(=C/c1ccccc1)C1([N+](=O)[O-])CC1c1ccccc1.
What is the InChIKey of [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene?
The InChIKey is STKHFJSZMCHUDR-LFIBNONCSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-18(21)16(11-13-7-3-1-4-8-13)17(19(22)23)12-15(17)14-9-5-2-6-10-14/h1-11,15H,12H2/b16-11+.
What are the key properties of [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene?
[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene has a molecular weight of 310.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene is sourced from PubChem (CID 101168619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).