(E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

C15H10N2O5 — CID 5378133

IUPAC(E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O5/c18-15(12-2-1-3-14(10-12)17(21)22)9-6-11-4-7-13(8-5-11)16(19)20/h1-10H/b9-6+
InChIKeyMKIFWDWOGFZNTR-RMKNXTFCSA-N
MW298.25 g/mol
LogP3.40
Rot. Bonds5

About (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 5378133) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID5378133
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name(E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O5/c18-15(12-2-1-3-14(10-12)17(21)22)9-6-11-4-7-13(8-5-11)16(19)20/h1-10H/b9-6+
InChIKeyMKIFWDWOGFZNTR-RMKNXTFCSA-N
XLogP3.40
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 5378133) is (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is MKIFWDWOGFZNTR-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H10N2O5/c18-15(12-2-1-3-14(10-12)17(21)22)9-6-11-4-7-13(8-5-11)16(19)20/h1-10H/b9-6+.
What are the key properties of (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 298.25 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5378133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).