4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile

C17H13Cl2NO — CID 16556457

IUPAC4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC3CC3(Cl)Cl)cc2)cc1
InChIInChI=1S/C17H13Cl2NO/c18-17(19)9-15(17)11-21-16-7-5-14(6-8-16)13-3-1-12(10-20)2-4-13/h1-8,15H,9,11H2
InChIKeyIEOVYVJYXXBAAG-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.80
Rot. Bonds4

About 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile

4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile (PubChem CID 16556457) has the molecular formula C17H13Cl2NO and a molecular weight of 318.20 g/mol. Its IUPAC name is 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile
PubChem CID16556457
Molecular FormulaC17H13Cl2NO
Molecular Weight318.20 g/mol
Exact Mass317.04
IUPAC Name4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC3CC3(Cl)Cl)cc2)cc1
InChIInChI=1S/C17H13Cl2NO/c18-17(19)9-15(17)11-21-16-7-5-14(6-8-16)13-3-1-12(10-20)2-4-13/h1-8,15H,9,11H2
InChIKeyIEOVYVJYXXBAAG-UHFFFAOYSA-N
XLogP4.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile (CID 16556457) is 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCC3CC3(Cl)Cl)cc2)cc1.
What is the InChIKey of 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile?
The InChIKey is IEOVYVJYXXBAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO/c18-17(19)9-15(17)11-21-16-7-5-14(6-8-16)13-3-1-12(10-20)2-4-13/h1-8,15H,9,11H2.
What are the key properties of 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile?
4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile has a molecular weight of 318.20 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile is sourced from PubChem (CID 16556457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).