4-[(dichloroamino)oxymethyl]benzonitrile

C8H6Cl2N2O — CID 23435753

IUPAC4-[(dichloroamino)oxymethyl]benzonitrile
SMILESN#Cc1ccc(CON(Cl)Cl)cc1
InChIInChI=1S/C8H6Cl2N2O/c9-12(10)13-6-8-3-1-7(5-11)2-4-8/h1-4H,6H2
InChIKeyLMUNDFAVWGPGKF-UHFFFAOYSA-N
MW217.06 g/mol
LogP2.60
Rot. Bonds3

About 4-[(dichloroamino)oxymethyl]benzonitrile

4-[(dichloroamino)oxymethyl]benzonitrile (PubChem CID 23435753) has the molecular formula C8H6Cl2N2O and a molecular weight of 217.06 g/mol. Its IUPAC name is 4-[(dichloroamino)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(dichloroamino)oxymethyl]benzonitrile
PubChem CID23435753
Molecular FormulaC8H6Cl2N2O
Molecular Weight217.06 g/mol
Exact Mass215.99
IUPAC Name4-[(dichloroamino)oxymethyl]benzonitrile
SMILESN#Cc1ccc(CON(Cl)Cl)cc1
InChIInChI=1S/C8H6Cl2N2O/c9-12(10)13-6-8-3-1-7(5-11)2-4-8/h1-4H,6H2
InChIKeyLMUNDFAVWGPGKF-UHFFFAOYSA-N
XLogP2.60
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(dichloroamino)oxymethyl]benzonitrile 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

4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-(propan-2-yloxymethyl)benzonitrile
CID 15647231
(4-cyanophenyl)methyl formate
CID 18398424
(4-cyanophenyl)methoxy-hydroxy-oxophosphanium
CID 67743268
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
4-[(chloroamino)methyl]benzonitrile;hydrate
CID 142785100
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713

Frequently Asked Questions

What is the IUPAC name of 4-[(dichloroamino)oxymethyl]benzonitrile?
The IUPAC name of 4-[(dichloroamino)oxymethyl]benzonitrile (CID 23435753) is 4-[(dichloroamino)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(dichloroamino)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(dichloroamino)oxymethyl]benzonitrile is N#Cc1ccc(CON(Cl)Cl)cc1.
What is the InChIKey of 4-[(dichloroamino)oxymethyl]benzonitrile?
The InChIKey is LMUNDFAVWGPGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O/c9-12(10)13-6-8-3-1-7(5-11)2-4-8/h1-4H,6H2.
What are the key properties of 4-[(dichloroamino)oxymethyl]benzonitrile?
4-[(dichloroamino)oxymethyl]benzonitrile has a molecular weight of 217.06 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dichloroamino)oxymethyl]benzonitrile is sourced from PubChem (CID 23435753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).