4-(2,4-dichlorophenyl)-4-oxobutanenitrile

C10H7Cl2NO — CID 43608235

IUPAC4-(2,4-dichlorophenyl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl2NO/c11-7-3-4-8(9(12)6-7)10(14)2-1-5-13/h3-4,6H,1-2H2
InChIKeyYLQODFWHYWTLOR-UHFFFAOYSA-N
MW228.08 g/mol
LogP3.48
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-4-oxobutanenitrile

4-(2,4-dichlorophenyl)-4-oxobutanenitrile (PubChem CID 43608235) has the molecular formula C10H7Cl2NO and a molecular weight of 228.08 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-4-oxobutanenitrile
PubChem CID43608235
Molecular FormulaC10H7Cl2NO
Molecular Weight228.08 g/mol
Exact Mass226.99
IUPAC Name4-(2,4-dichlorophenyl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl2NO/c11-7-3-4-8(9(12)6-7)10(14)2-1-5-13/h3-4,6H,1-2H2
InChIKeyYLQODFWHYWTLOR-UHFFFAOYSA-N
XLogP3.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile
CID 62036058
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
CID 43608246
3-cyano-N-(2,4-dichlorophenyl)-N-methylpropanamide
CID 115173703
2-[4-[2-(2,4-dichlorophenyl)-2-oxoethoxy]phenyl]acetonitrile
CID 60624229
4-[2-(2,4-dichlorophenyl)-2-oxoethoxy]benzonitrile
CID 7818712
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
3-cyano-N-[(2,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 94697067
4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-4-oxobutanenitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-4-oxobutanenitrile (CID 43608235) is 4-(2,4-dichlorophenyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-4-oxobutanenitrile is N#CCCC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-4-oxobutanenitrile?
The InChIKey is YLQODFWHYWTLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO/c11-7-3-4-8(9(12)6-7)10(14)2-1-5-13/h3-4,6H,1-2H2.
What are the key properties of 4-(2,4-dichlorophenyl)-4-oxobutanenitrile?
4-(2,4-dichlorophenyl)-4-oxobutanenitrile has a molecular weight of 228.08 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-4-oxobutanenitrile is sourced from PubChem (CID 43608235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).