2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile

C13H6ClFN2O4 — CID 82789117

IUPAC2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1cccc(Cl)c1F
InChIInChI=1S/C13H6ClFN2O4/c14-9-3-1-2-7(12(9)15)8(6-16)13(18)10-4-5-11(21-10)17(19)20/h1-5,8H
InChIKeyFYDGNDWJJOWYOR-UHFFFAOYSA-N
MW308.65 g/mol
LogP3.47
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile

2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile (PubChem CID 82789117) has the molecular formula C13H6ClFN2O4 and a molecular weight of 308.65 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
PubChem CID82789117
Molecular FormulaC13H6ClFN2O4
Molecular Weight308.65 g/mol
Exact Mass308.00
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1cccc(Cl)c1F
InChIInChI=1S/C13H6ClFN2O4/c14-9-3-1-2-7(12(9)15)8(6-16)13(18)10-4-5-11(21-10)17(19)20/h1-5,8H
InChIKeyFYDGNDWJJOWYOR-UHFFFAOYSA-N
XLogP3.47
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile (CID 82789117) is 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The InChIKey is FYDGNDWJJOWYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O4/c14-9-3-1-2-7(12(9)15)8(6-16)13(18)10-4-5-11(21-10)17(19)20/h1-5,8H.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile has a molecular weight of 308.65 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 82789117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).