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

C14H16ClNO — CID 65496732

IUPAC2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
SMILESCc1ccc(OCC2(CC#N)CC2)c(CCl)c1
InChIInChI=1S/C14H16ClNO/c1-11-2-3-13(12(8-11)9-15)17-10-14(4-5-14)6-7-16/h2-3,8H,4-6,9-10H2,1H3
InChIKeyULODPOWUBYYVTC-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.81
Rot. Bonds5

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

2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65496732) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65496732
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
SMILESCc1ccc(OCC2(CC#N)CC2)c(CCl)c1
InChIInChI=1S/C14H16ClNO/c1-11-2-3-13(12(8-11)9-15)17-10-14(4-5-14)6-7-16/h2-3,8H,4-6,9-10H2,1H3
InChIKeyULODPOWUBYYVTC-UHFFFAOYSA-N
XLogP3.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.81
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-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65497572
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480128
2-[1-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 79009106
2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 107691307
2-[1-[[2-(chloromethyl)-6-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 112613357
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
2-[1-[(2-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65493238
3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
CID 107658063
2-[1-[(2,3-dichlorophenoxy)methyl]cyclopropyl]acetonitrile
CID 65493035
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65497780
2-[1-[[4-(1-aminoethyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 113389720

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile (CID 65496732) is 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile is Cc1ccc(OCC2(CC#N)CC2)c(CCl)c1.
What is the InChIKey of 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is ULODPOWUBYYVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-11-2-3-13(12(8-11)9-15)17-10-14(4-5-14)6-7-16/h2-3,8H,4-6,9-10H2,1H3.
What are the key properties of 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 249.74 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65496732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).