3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile

C12H7N3O4 — CID 47108174

IUPAC3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1ccccn1
InChIInChI=1S/C12H7N3O4/c13-7-8(9-3-1-2-6-14-9)12(16)10-4-5-11(19-10)15(17)18/h1-6,8H
InChIKeyFZFGYTPQKWZWJK-UHFFFAOYSA-N
MW257.20 g/mol
LogP2.07
Rot. Bonds4

About 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile

3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 47108174) has the molecular formula C12H7N3O4 and a molecular weight of 257.20 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID47108174
Molecular FormulaC12H7N3O4
Molecular Weight257.20 g/mol
Exact Mass257.04
IUPAC Name3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1ccccn1
InChIInChI=1S/C12H7N3O4/c13-7-8(9-3-1-2-6-14-9)12(16)10-4-5-11(19-10)15(17)18/h1-6,8H
InChIKeyFZFGYTPQKWZWJK-UHFFFAOYSA-N
XLogP2.07
TPSA110.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 47108174) is 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile is N#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1ccccn1.
What is the InChIKey of 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is FZFGYTPQKWZWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c13-7-8(9-3-1-2-6-14-9)12(16)10-4-5-11(19-10)15(17)18/h1-6,8H.
What are the key properties of 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 257.20 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 47108174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).