2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile

C22H15ClN2O3 — CID 3521578

IUPAC2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C22H15ClN2O3/c23-21-10-3-2-9-20(21)18(14-24)13-17-7-1-4-11-22(17)28-15-16-6-5-8-19(12-16)25(26)27/h1-13H,15H2
InChIKeyUWVPXFASGISPQJ-UHFFFAOYSA-N
MW390.83 g/mol
LogP5.89
Rot. Bonds6

About 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3521578) has the molecular formula C22H15ClN2O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID3521578
Molecular FormulaC22H15ClN2O3
Molecular Weight390.83 g/mol
Exact Mass390.08
IUPAC Name2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C22H15ClN2O3/c23-21-10-3-2-9-20(21)18(14-24)13-17-7-1-4-11-22(17)28-15-16-6-5-8-19(12-16)25(26)27/h1-13H,15H2
InChIKeyUWVPXFASGISPQJ-UHFFFAOYSA-N
XLogP5.89
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.83
LogP ≤ 55.89
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 1285845
(Z)-2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 26479686
2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4640498
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6103299
[2-chloro-6-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 114320381
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351
3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4665627
4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
CID 1303558
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126393626

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (CID 3521578) is 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is UWVPXFASGISPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3/c23-21-10-3-2-9-20(21)18(14-24)13-17-7-1-4-11-22(17)28-15-16-6-5-8-19(12-16)25(26)27/h1-13H,15H2.
What are the key properties of 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 390.83 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3521578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).