3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile

C14H14N2O — CID 107658063

IUPAC3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC1(CC#N)CC1
InChIInChI=1S/C14H14N2O/c1-11-2-3-12(9-16)8-13(11)17-10-14(4-5-14)6-7-15/h2-3,8H,4-6,10H2,1H3
InChIKeyHDLWADOEQZOGPI-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.94
Rot. Bonds4

About 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile

3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile (PubChem CID 107658063) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
PubChem CID107658063
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC1(CC#N)CC1
InChIInChI=1S/C14H14N2O/c1-11-2-3-12(9-16)8-13(11)17-10-14(4-5-14)6-7-15/h2-3,8H,4-6,10H2,1H3
InChIKeyHDLWADOEQZOGPI-UHFFFAOYSA-N
XLogP2.94
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[(2-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65493238
2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 65496732
2-[1-[(4-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492412
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495310
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65497780
2-[1-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 79009106
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480128

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile (CID 107658063) is 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC1(CC#N)CC1.
What is the InChIKey of 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile?
The InChIKey is HDLWADOEQZOGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-11-2-3-12(9-16)8-13(11)17-10-14(4-5-14)6-7-15/h2-3,8H,4-6,10H2,1H3.
What are the key properties of 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile?
3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107658063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).