(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one

C16H13NO3 — CID 15936416

IUPAC(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccccc1)C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H13NO3/c18-16(14-9-5-2-6-10-14)15(12-17(19)20)11-13-7-3-1-4-8-13/h1-11H,12H2/b15-11+
InChIKeyVGNRASPJYVVDDL-RVDMUPIBSA-N
MW267.28 g/mol
LogP3.23
Rot. Bonds5

About (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one

(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one (PubChem CID 15936416) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one
PubChem CID15936416
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccccc1)C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H13NO3/c18-16(14-9-5-2-6-10-14)15(12-17(19)20)11-13-7-3-1-4-8-13/h1-11H,12H2/b15-11+
InChIKeyVGNRASPJYVVDDL-RVDMUPIBSA-N
XLogP3.23
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.23
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)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one (CID 15936416) is (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one is O=C(/C(=C/c1ccccc1)C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one?
The InChIKey is VGNRASPJYVVDDL-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H13NO3/c18-16(14-9-5-2-6-10-14)15(12-17(19)20)11-13-7-3-1-4-8-13/h1-11H,12H2/b15-11+.
What are the key properties of (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one?
(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one has a molecular weight of 267.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 15936416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).