2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile

C13H11Cl2NO — CID 47241595

IUPAC2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)C(C#N)=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2NO/c1-8(2)13(17)10(7-16)5-9-3-4-11(14)6-12(9)15/h3-6,8H,1-2H3
InChIKeyQPDHBNNUCHHRAB-UHFFFAOYSA-N
MW268.14 g/mol
LogP4.13
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile

2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 47241595) has the molecular formula C13H11Cl2NO and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID47241595
Molecular FormulaC13H11Cl2NO
Molecular Weight268.14 g/mol
Exact Mass267.02
IUPAC Name2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)C(C#N)=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2NO/c1-8(2)13(17)10(7-16)5-9-3-4-11(14)6-12(9)15/h3-6,8H,1-2H3
InChIKeyQPDHBNNUCHHRAB-UHFFFAOYSA-N
XLogP4.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 54.13
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

2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402
2-cyano-3-(2,4-dichlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 4532791
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 44784690
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 18283096
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl chloride
CID 39255868
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 112979270
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 78889258
2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134486
(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
CID 6929763
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18289861

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile (CID 47241595) is 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile is CC(C)C(=O)C(C#N)=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is QPDHBNNUCHHRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO/c1-8(2)13(17)10(7-16)5-9-3-4-11(14)6-12(9)15/h3-6,8H,1-2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile?
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 268.14 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 47241595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).