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

C15H11NO3 — CID 5377323

IUPAC(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+
InChIKeyWDZGGAFMGIOIQS-DHZHZOJOSA-N
MW253.26 g/mol
LogP3.49
Rot. Bonds4

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

(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 5377323) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID5377323
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+
InChIKeyWDZGGAFMGIOIQS-DHZHZOJOSA-N
XLogP3.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one (CID 5377323) is (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is WDZGGAFMGIOIQS-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 253.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5377323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).