N-(2,4-dichlorophenyl)-2-isocyanoacetamide

C9H6Cl2N2O — CID 108814659

IUPACN-(2,4-dichlorophenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl2N2O/c1-12-5-9(14)13-8-3-2-6(10)4-7(8)11/h2-4H,5H2,(H,13,14)
InChIKeyZZSGDIVFFPIVLR-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.85
Rot. Bonds2

About N-(2,4-dichlorophenyl)-2-isocyanoacetamide

N-(2,4-dichlorophenyl)-2-isocyanoacetamide (PubChem CID 108814659) has the molecular formula C9H6Cl2N2O and a molecular weight of 229.07 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-isocyanoacetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-isocyanoacetamide
PubChem CID108814659
Molecular FormulaC9H6Cl2N2O
Molecular Weight229.07 g/mol
Exact Mass227.99
IUPAC NameN-(2,4-dichlorophenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl2N2O/c1-12-5-9(14)13-8-3-2-6(10)4-7(8)11/h2-4H,5H2,(H,13,14)
InChIKeyZZSGDIVFFPIVLR-UHFFFAOYSA-N
XLogP2.85
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-(2,4-dichlorophenyl)-2-isocyanoacetamide 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

N-(4-chlorophenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955063
N-(2,4-dichlorophenyl)propanamide
CID 923083
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
2-(2,4-dichloroanilino)-N-(2,4-dichlorophenyl)acetamide
CID 54811499
N-(4-chlorophenyl)-2-isocyanoacetamide
CID 21020449
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
N-(2,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 884679
2-[bis(2-hydroxyethyl)amino]-N-(2,4-dichlorophenyl)acetamide
CID 18870879
5-chloro-N-(2,4-dichlorophenyl)pentanamide
CID 28727917
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956377

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-isocyanoacetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-isocyanoacetamide (CID 108814659) is N-(2,4-dichlorophenyl)-2-isocyanoacetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-isocyanoacetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-isocyanoacetamide is [C-]#[N+]CC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-isocyanoacetamide?
The InChIKey is ZZSGDIVFFPIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O/c1-12-5-9(14)13-8-3-2-6(10)4-7(8)11/h2-4H,5H2,(H,13,14).
What are the key properties of N-(2,4-dichlorophenyl)-2-isocyanoacetamide?
N-(2,4-dichlorophenyl)-2-isocyanoacetamide has a molecular weight of 229.07 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-isocyanoacetamide is sourced from PubChem (CID 108814659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).