1-(2-nitrophenyl)-3-phenylpropane-1,3-dione

C15H11NO4 — CID 825855

IUPAC1-(2-nitrophenyl)-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H11NO4/c17-14(11-6-2-1-3-7-11)10-15(18)12-8-4-5-9-13(12)16(19)20/h1-9H,10H2
InChIKeyPJOADLHPDKWDCC-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.05
Rot. Bonds5

About 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione

1-(2-nitrophenyl)-3-phenylpropane-1,3-dione (PubChem CID 825855) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-phenylpropane-1,3-dione
PubChem CID825855
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name1-(2-nitrophenyl)-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H11NO4/c17-14(11-6-2-1-3-7-11)10-15(18)12-8-4-5-9-13(12)16(19)20/h1-9H,10H2
InChIKeyPJOADLHPDKWDCC-UHFFFAOYSA-N
XLogP3.05
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione (CID 825855) is 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione is O=C(CC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione?
The InChIKey is PJOADLHPDKWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-14(11-6-2-1-3-7-11)10-15(18)12-8-4-5-9-13(12)16(19)20/h1-9H,10H2.
What are the key properties of 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione?
1-(2-nitrophenyl)-3-phenylpropane-1,3-dione has a molecular weight of 269.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 825855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).