(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile

C13H8N2O3 — CID 695689

IUPAC(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O3/c14-9-11(8-13-2-1-7-18-13)10-3-5-12(6-4-10)15(16)17/h1-8H/b11-8-
InChIKeyQOOKRZBIDISXKU-FLIBITNWSA-N
MW240.22 g/mol
LogP3.25
Rot. Bonds3

About (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 695689) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID695689
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O3/c14-9-11(8-13-2-1-7-18-13)10-3-5-12(6-4-10)15(16)17/h1-8H/b11-8-
InChIKeyQOOKRZBIDISXKU-FLIBITNWSA-N
XLogP3.25
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.25
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-(furan-2-yl)-2-(4-nitrophenyl)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

Related Compounds

2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
(Z)-2-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enenitrile
CID 6299125
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
2-[2-(4-nitrophenyl)ethenyl]furan
CID 54150881
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 695689) is (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1ccco1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is QOOKRZBIDISXKU-FLIBITNWSA-N. The full InChI is InChI=1S/C13H8N2O3/c14-9-11(8-13-2-1-7-18-13)10-3-5-12(6-4-10)15(16)17/h1-8H/b11-8-.
What are the key properties of (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 240.22 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 695689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).