2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile

C21H12ClN3O5 — CID 4010781

IUPAC2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C21H12ClN3O5/c22-19-4-2-1-3-18(19)15(13-23)11-14-5-8-17(9-6-14)30-21-10-7-16(24(26)27)12-20(21)25(28)29/h1-12H
InChIKeyCUOGOHIPWBFXSY-UHFFFAOYSA-N
MW421.80 g/mol
LogP6.01
Rot. Bonds6

About 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile (PubChem CID 4010781) has the molecular formula C21H12ClN3O5 and a molecular weight of 421.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
PubChem CID4010781
Molecular FormulaC21H12ClN3O5
Molecular Weight421.80 g/mol
Exact Mass421.05
IUPAC Name2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C21H12ClN3O5/c22-19-4-2-1-3-18(19)15(13-23)11-14-5-8-17(9-6-14)30-21-10-7-16(24(26)27)12-20(21)25(28)29/h1-12H
InChIKeyCUOGOHIPWBFXSY-UHFFFAOYSA-N
XLogP6.01
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 56.01
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'}

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Related Compounds

(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432
(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126091848
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398221
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126097214
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674035
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
CID 175507551
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile (CID 4010781) is 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile?
The InChIKey is CUOGOHIPWBFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O5/c22-19-4-2-1-3-18(19)15(13-23)11-14-5-8-17(9-6-14)30-21-10-7-16(24(26)27)12-20(21)25(28)29/h1-12H.
What are the key properties of 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile has a molecular weight of 421.80 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 4010781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).