(E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

C7H4N2O3 — CID 6365195

IUPAC(E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H4N2O3/c8-5-1-2-6-3-4-7(12-6)9(10)11/h1-4H/b2-1+
InChIKeyWCPYCTGNBUHOOF-OWOJBTEDSA-N
MW164.12 g/mol
LogP1.72
Rot. Bonds2

About (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

(E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile (PubChem CID 6365195) has the molecular formula C7H4N2O3 and a molecular weight of 164.12 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
PubChem CID6365195
Molecular FormulaC7H4N2O3
Molecular Weight164.12 g/mol
Exact Mass164.02
IUPAC Name(E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H4N2O3/c8-5-1-2-6-3-4-7(12-6)9(10)11/h1-4H/b2-1+
InChIKeyWCPYCTGNBUHOOF-OWOJBTEDSA-N
XLogP1.72
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile 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 (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile (CID 6365195) is (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile is N#C/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The InChIKey is WCPYCTGNBUHOOF-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H4N2O3/c8-5-1-2-6-3-4-7(12-6)9(10)11/h1-4H/b2-1+.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
(E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile has a molecular weight of 164.12 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrofuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6365195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).