1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione

C14H10N2O4 — CID 43321386

IUPAC1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O4/c17-13(8-14(18)11-2-1-7-15-9-11)10-3-5-12(6-4-10)16(19)20/h1-7,9H,8H2
InChIKeyYKAAGRTXXJRTMR-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.45
Rot. Bonds5

About 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione

1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione (PubChem CID 43321386) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione
PubChem CID43321386
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O4/c17-13(8-14(18)11-2-1-7-15-9-11)10-3-5-12(6-4-10)16(19)20/h1-7,9H,8H2
InChIKeyYKAAGRTXXJRTMR-UHFFFAOYSA-N
XLogP2.45
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione?
The IUPAC name of 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione (CID 43321386) is 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione.
What is the SMILES notation for 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione?
The canonical SMILES for 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione is O=C(CC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione?
The InChIKey is YKAAGRTXXJRTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-13(8-14(18)11-2-1-7-15-9-11)10-3-5-12(6-4-10)16(19)20/h1-7,9H,8H2.
What are the key properties of 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione?
1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione has a molecular weight of 270.24 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione is sourced from PubChem (CID 43321386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).