(4-nitrophenyl)-pyridin-4-ylmethanone

C12H8N2O3 — CID 670484

IUPAC(4-nitrophenyl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8N2O3/c15-12(10-5-7-13-8-6-10)9-1-3-11(4-2-9)14(16)17/h1-8H
InChIKeyUKJABSZYPOTETA-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.22
Rot. Bonds3

About (4-nitrophenyl)-pyridin-4-ylmethanone

(4-nitrophenyl)-pyridin-4-ylmethanone (PubChem CID 670484) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is (4-nitrophenyl)-pyridin-4-ylmethanone.

Molecular Properties

Compound Name(4-nitrophenyl)-pyridin-4-ylmethanone
PubChem CID670484
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name(4-nitrophenyl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8N2O3/c15-12(10-5-7-13-8-6-10)9-1-3-11(4-2-9)14(16)17/h1-8H
InChIKeyUKJABSZYPOTETA-UHFFFAOYSA-N
XLogP2.22
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4-nitrophenyl)-pyridin-4-ylmethanone?
The IUPAC name of (4-nitrophenyl)-pyridin-4-ylmethanone (CID 670484) is (4-nitrophenyl)-pyridin-4-ylmethanone.
What is the SMILES notation for (4-nitrophenyl)-pyridin-4-ylmethanone?
The canonical SMILES for (4-nitrophenyl)-pyridin-4-ylmethanone is O=C(c1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-pyridin-4-ylmethanone?
The InChIKey is UKJABSZYPOTETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c15-12(10-5-7-13-8-6-10)9-1-3-11(4-2-9)14(16)17/h1-8H.
What are the key properties of (4-nitrophenyl)-pyridin-4-ylmethanone?
(4-nitrophenyl)-pyridin-4-ylmethanone has a molecular weight of 228.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-pyridin-4-ylmethanone is sourced from PubChem (CID 670484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).