3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile

C10H7Cl2NO — CID 43157311

IUPAC3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H7Cl2NO/c1-6(5-13)10(14)8-4-7(11)2-3-9(8)12/h2-4,6H,1H3
InChIKeyMBNQNAUXFCQNGF-UHFFFAOYSA-N
MW228.08 g/mol
LogP3.34
Rot. Bonds2

About 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile

3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile (PubChem CID 43157311) has the molecular formula C10H7Cl2NO and a molecular weight of 228.08 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
PubChem CID43157311
Molecular FormulaC10H7Cl2NO
Molecular Weight228.08 g/mol
Exact Mass226.99
IUPAC Name3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H7Cl2NO/c1-6(5-13)10(14)8-4-7(11)2-3-9(8)12/h2-4,6H,1H3
InChIKeyMBNQNAUXFCQNGF-UHFFFAOYSA-N
XLogP3.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
2,5-dichloro-N-(1-cyanoethyl)benzamide
CID 61121833
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
CID 61312210
1-(2,5-dichlorophenyl)-2-hydroxybutan-1-one
CID 103452878
2,5-dichloro-N-(1-cyanopropyl)benzamide
CID 61119464
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337547
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 115807317
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
CID 54349879

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile (CID 43157311) is 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile?
The InChIKey is MBNQNAUXFCQNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO/c1-6(5-13)10(14)8-4-7(11)2-3-9(8)12/h2-4,6H,1H3.
What are the key properties of 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile?
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile has a molecular weight of 228.08 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 43157311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).