2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile

C13H13Cl2NO — CID 65497572

IUPAC2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc(Cl)cc2CCl)CC1
InChIInChI=1S/C13H13Cl2NO/c14-8-10-7-11(15)1-2-12(10)17-9-13(3-4-13)5-6-16/h1-2,7H,3-5,8-9H2
InChIKeyMIHXQSQYDOWUOW-UHFFFAOYSA-N
MW270.16 g/mol
LogP4.15
Rot. Bonds5

About 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65497572) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65497572
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc(Cl)cc2CCl)CC1
InChIInChI=1S/C13H13Cl2NO/c14-8-10-7-11(15)1-2-12(10)17-9-13(3-4-13)5-6-16/h1-2,7H,3-5,8-9H2
InChIKeyMIHXQSQYDOWUOW-UHFFFAOYSA-N
XLogP4.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 54.15
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

2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 65496732
2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 107691307
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[(2,3-dichlorophenoxy)methyl]cyclopropyl]acetonitrile
CID 65493035
2-[1-[(2-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65493238
2-[1-[(2-aminophenoxy)methyl]cyclopropyl]acetonitrile
CID 65482283
2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 79887496
2-[1-[[2-(chloromethyl)-6-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 112613357
2-[1-[[4-(1-aminoethyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 113389720
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65497780
2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480128

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile (CID 65497572) is 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile is N#CCC1(COc2ccc(Cl)cc2CCl)CC1.
What is the InChIKey of 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is MIHXQSQYDOWUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO/c14-8-10-7-11(15)1-2-12(10)17-9-13(3-4-13)5-6-16/h1-2,7H,3-5,8-9H2.
What are the key properties of 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 270.16 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).