2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile

C9H4Cl2N2O — CID 82884241

IUPAC2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile
SMILESN#CC(N=C=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C9H4Cl2N2O/c10-7-3-1-2-6(9(7)11)8(4-12)13-5-14/h1-3,8H
InChIKeyVAGHNWFNGALUJY-UHFFFAOYSA-N
MW227.05 g/mol
LogP2.89
Rot. Bonds2

About 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile

2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile (PubChem CID 82884241) has the molecular formula C9H4Cl2N2O and a molecular weight of 227.05 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile
PubChem CID82884241
Molecular FormulaC9H4Cl2N2O
Molecular Weight227.05 g/mol
Exact Mass225.97
IUPAC Name2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile
SMILESN#CC(N=C=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C9H4Cl2N2O/c10-7-3-1-2-6(9(7)11)8(4-12)13-5-14/h1-3,8H
InChIKeyVAGHNWFNGALUJY-UHFFFAOYSA-N
XLogP2.89
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.05
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
2-(2,3-dichlorophenyl)butanenitrile
CID 89480048
(2,3-dichlorophenyl)methanediamine
CID 139660481
2-(2,3-dichlorophenyl)-2-ethoxyacetonitrile
CID 66071304
3-(2,3-dichlorophenyl)butanenitrile
CID 83639930
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
1,2-dichloro-3-pentan-3-ylbenzene
CID 67478357
[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate
CID 155653310
2-(2-chloro-6-fluorophenyl)-2-nitrosoacetonitrile
CID 90934428
N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide
CID 72689361
3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770439
2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105396

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile?
The IUPAC name of 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile (CID 82884241) is 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile?
The canonical SMILES for 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile is N#CC(N=C=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile?
The InChIKey is VAGHNWFNGALUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2O/c10-7-3-1-2-6(9(7)11)8(4-12)13-5-14/h1-3,8H.
What are the key properties of 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile?
2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile has a molecular weight of 227.05 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile is sourced from PubChem (CID 82884241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).