2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate

C17H11N2O5- — CID 2219171

IUPAC2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
SMILESN#C/C(=C/c1ccc(OCC(=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O5/c18-10-14(13-2-1-3-15(9-13)19(22)23)8-12-4-6-16(7-5-12)24-11-17(20)21/h1-9H,11H2,(H,20,21)/p-1/b14-8-
InChIKeyGBMKTOFIRJRFHB-ZSOIEALJSA-M
MW323.28 g/mol
LogP1.79
Rot. Bonds6

About 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate

2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate (PubChem CID 2219171) has the molecular formula C17H11N2O5- and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
PubChem CID2219171
Molecular FormulaC17H11N2O5-
Molecular Weight323.28 g/mol
Exact Mass323.07
IUPAC Name2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
SMILESN#C/C(=C/c1ccc(OCC(=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O5/c18-10-14(13-2-1-3-15(9-13)19(22)23)8-12-4-6-16(7-5-12)24-11-17(20)21/h1-9H,11H2,(H,20,21)/p-1/b14-8-
InChIKeyGBMKTOFIRJRFHB-ZSOIEALJSA-M
XLogP1.79
TPSA116.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate 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

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(3,5-dibromo-4-prop-2-enoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4000516
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2952259

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate (CID 2219171) is 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate is N#C/C(=C/c1ccc(OCC(=O)[O-])cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate?
The InChIKey is GBMKTOFIRJRFHB-ZSOIEALJSA-M. The full InChI is InChI=1S/C17H12N2O5/c18-10-14(13-2-1-3-15(9-13)19(22)23)8-12-4-6-16(7-5-12)24-11-17(20)21/h1-9H,11H2,(H,20,21)/p-1/b14-8-.
What are the key properties of 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate?
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate has a molecular weight of 323.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 2219171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).