2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile

C16H9Cl2NO — CID 5044481

IUPAC2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1c(Cl)cccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C16H9Cl2NO/c17-14-7-4-8-15(18)13(14)9-12(10-19)16(20)11-5-2-1-3-6-11/h1-9H
InChIKeyWABIGNJSAFBSDL-UHFFFAOYSA-N
MW302.16 g/mol
LogP4.78
Rot. Bonds3

About 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile

2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile (PubChem CID 5044481) has the molecular formula C16H9Cl2NO and a molecular weight of 302.16 g/mol. Its IUPAC name is 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
PubChem CID5044481
Molecular FormulaC16H9Cl2NO
Molecular Weight302.16 g/mol
Exact Mass301.01
IUPAC Name2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1c(Cl)cccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C16H9Cl2NO/c17-14-7-4-8-15(18)13(14)9-12(10-19)16(20)11-5-2-1-3-6-11/h1-9H
InChIKeyWABIGNJSAFBSDL-UHFFFAOYSA-N
XLogP4.78
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
CID 94844498
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
3-(2-bromo-6-chlorophenyl)-2-cyanoprop-2-enamide
CID 136573910
1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea
CID 15365155
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 21381933

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile (CID 5044481) is 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile is N#CC(=Cc1c(Cl)cccc1Cl)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile?
The InChIKey is WABIGNJSAFBSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO/c17-14-7-4-8-15(18)13(14)9-12(10-19)16(20)11-5-2-1-3-6-11/h1-9H.
What are the key properties of 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile?
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile has a molecular weight of 302.16 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 5044481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).