2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile

C23H15N3O3 — CID 5234268

IUPAC2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
SMILESN#CC(=Cc1ccccc1OCc1ccccc1C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O3/c24-14-19-7-1-2-8-20(19)16-29-23-11-4-3-6-18(23)12-21(15-25)17-9-5-10-22(13-17)26(27)28/h1-13H,16H2
InChIKeyCXGVWQDCQCFYSI-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.11
Rot. Bonds6

About 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile

2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile (PubChem CID 5234268) has the molecular formula C23H15N3O3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
PubChem CID5234268
Molecular FormulaC23H15N3O3
Molecular Weight381.39 g/mol
Exact Mass381.11
IUPAC Name2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
SMILESN#CC(=Cc1ccccc1OCc1ccccc1C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O3/c24-14-19-7-1-2-8-20(19)16-29-23-11-4-3-6-18(23)12-21(15-25)17-9-5-10-22(13-17)26(27)28/h1-13H,16H2
InChIKeyCXGVWQDCQCFYSI-UHFFFAOYSA-N
XLogP5.11
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 3331542
2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
CID 2953041
4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
CID 1303558
2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3521578
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 1259672
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
(E)-3-[2-(naphthalen-1-ylmethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126370031

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile (CID 5234268) is 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile is N#CC(=Cc1ccccc1OCc1ccccc1C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The InChIKey is CXGVWQDCQCFYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3/c24-14-19-7-1-2-8-20(19)16-29-23-11-4-3-6-18(23)12-21(15-25)17-9-5-10-22(13-17)26(27)28/h1-13H,16H2.
What are the key properties of 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile?
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile has a molecular weight of 381.39 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 5234268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).