4-chloro-2-(chloromethoxy)benzonitrile

C8H5Cl2NO — CID 130564109

IUPAC4-chloro-2-(chloromethoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCCl
InChIInChI=1S/C8H5Cl2NO/c9-5-12-8-3-7(10)2-1-6(8)4-11/h1-3H,5H2
InChIKeyRBEZXZVPFRRILO-UHFFFAOYSA-N
MW202.04 g/mol
LogP2.79
Rot. Bonds2

About 4-chloro-2-(chloromethoxy)benzonitrile

4-chloro-2-(chloromethoxy)benzonitrile (PubChem CID 130564109) has the molecular formula C8H5Cl2NO and a molecular weight of 202.04 g/mol. Its IUPAC name is 4-chloro-2-(chloromethoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(chloromethoxy)benzonitrile
PubChem CID130564109
Molecular FormulaC8H5Cl2NO
Molecular Weight202.04 g/mol
Exact Mass200.97
IUPAC Name4-chloro-2-(chloromethoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCCl
InChIInChI=1S/C8H5Cl2NO/c9-5-12-8-3-7(10)2-1-6(8)4-11/h1-3H,5H2
InChIKeyRBEZXZVPFRRILO-UHFFFAOYSA-N
XLogP2.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.04
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
4-chloro-2-[(4-iodophenyl)methoxy]benzonitrile
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4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
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2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(chloromethoxy)benzonitrile (CID 130564109) is 4-chloro-2-(chloromethoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(chloromethoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(chloromethoxy)benzonitrile is N#Cc1ccc(Cl)cc1OCCl.
What is the InChIKey of 4-chloro-2-(chloromethoxy)benzonitrile?
The InChIKey is RBEZXZVPFRRILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO/c9-5-12-8-3-7(10)2-1-6(8)4-11/h1-3H,5H2.
What are the key properties of 4-chloro-2-(chloromethoxy)benzonitrile?
4-chloro-2-(chloromethoxy)benzonitrile has a molecular weight of 202.04 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethoxy)benzonitrile is sourced from PubChem (CID 130564109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).