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

C13H14ClNO — CID 65492627

IUPAC2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCc1ccc(OCC2(CC#N)CC2)c(Cl)c1
InChIInChI=1S/C13H14ClNO/c1-10-2-3-12(11(14)8-10)16-9-13(4-5-13)6-7-15/h2-3,8H,4-6,9H2,1H3
InChIKeyLFRJOZWDYPRTNE-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.72
Rot. Bonds4

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

2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65492627) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65492627
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCc1ccc(OCC2(CC#N)CC2)c(Cl)c1
InChIInChI=1S/C13H14ClNO/c1-10-2-3-12(11(14)8-10)16-9-13(4-5-13)6-7-15/h2-3,8H,4-6,9H2,1H3
InChIKeyLFRJOZWDYPRTNE-UHFFFAOYSA-N
XLogP3.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 65496732
2-[1-[[4-(1-aminoethyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 113389720
2-[1-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 79009106
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]ethanamine
CID 65496896
2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 65496791
2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65481510
2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480128
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495310
2-[1-[(2,3-dichlorophenoxy)methyl]cyclopropyl]acetonitrile
CID 65493035
2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65497572
3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
CID 107658063

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile (CID 65492627) is 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile is Cc1ccc(OCC2(CC#N)CC2)c(Cl)c1.
What is the InChIKey of 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is LFRJOZWDYPRTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-10-2-3-12(11(14)8-10)16-9-13(4-5-13)6-7-15/h2-3,8H,4-6,9H2,1H3.
What are the key properties of 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 235.71 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65492627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).