1,4-Dinitro-2,3-diphenyl-2-butene

C16H14N2O4 — CID 3035522

IUPAC[(E)-1,4-dinitro-3-phenylbut-2-en-2-yl]benzene
SMILESC1=CC=C(C=C1)/C(=C(\C[N+](=O)[O-])/C2=CC=CC=C2)/C[N+](=O)[O-]
InChIInChI=1S/C16H14N2O4/c19-17(20)11-15(13-7-3-1-4-8-13)16(12-18(21)22)14-9-5-2-6-10-14/h1-10H,11-12H2/b16-15+
InChIKeyIGEOBDZXZZSNIP-FOCLMDBBSA-N
MW298.29 g/mol
LogP4.20
Rot. Bonds4

About 1,4-Dinitro-2,3-diphenyl-2-butene

1,4-Dinitro-2,3-diphenyl-2-butene (PubChem CID 3035522) has the molecular formula C16H14N2O4 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(E)-1,4-dinitro-3-phenylbut-2-en-2-yl]benzene.

Molecular Properties

Compound Name1,4-Dinitro-2,3-diphenyl-2-butene
PubChem CID3035522
Molecular FormulaC16H14N2O4
Molecular Weight298.29 g/mol
Exact Mass298.10
IUPAC Name[(E)-1,4-dinitro-3-phenylbut-2-en-2-yl]benzene
SMILESC1=CC=C(C=C1)/C(=C(\C[N+](=O)[O-])/C2=CC=CC=C2)/C[N+](=O)[O-]
InChIInChI=1S/C16H14N2O4/c19-17(20)11-15(13-7-3-1-4-8-13)16(12-18(21)22)14-9-5-2-6-10-14/h1-10H,11-12H2/b16-15+
InChIKeyIGEOBDZXZZSNIP-FOCLMDBBSA-N
XLogP4.20
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity384

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.20
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-Dinitro-2,3-diphenyl-2-butene?
The IUPAC name of 1,4-Dinitro-2,3-diphenyl-2-butene (CID 3035522) is [(E)-1,4-dinitro-3-phenylbut-2-en-2-yl]benzene.
What is the SMILES notation for 1,4-Dinitro-2,3-diphenyl-2-butene?
The canonical SMILES for 1,4-Dinitro-2,3-diphenyl-2-butene is C1=CC=C(C=C1)/C(=C(\C[N+](=O)[O-])/C2=CC=CC=C2)/C[N+](=O)[O-].
What is the InChIKey of 1,4-Dinitro-2,3-diphenyl-2-butene?
The InChIKey is IGEOBDZXZZSNIP-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-17(20)11-15(13-7-3-1-4-8-13)16(12-18(21)22)14-9-5-2-6-10-14/h1-10H,11-12H2/b16-15+.
What are the key properties of 1,4-Dinitro-2,3-diphenyl-2-butene?
1,4-Dinitro-2,3-diphenyl-2-butene has a molecular weight of 298.29 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Dinitro-2,3-diphenyl-2-butene is sourced from PubChem (CID 3035522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).