5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile

C15H18N2O2 — CID 154879795

IUPAC5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile
SMILESCOc1ccc(OCC2CN2C2CCC2)cc1C#N
InChIInChI=1S/C15H18N2O2/c1-18-15-6-5-14(7-11(15)8-16)19-10-13-9-17(13)12-3-2-4-12/h5-7,12-13H,2-4,9-10H2,1H3
InChIKeyYBYYYRHOMMWOPN-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.18
Rot. Bonds5

About 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile

5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile (PubChem CID 154879795) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile
PubChem CID154879795
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile
SMILESCOc1ccc(OCC2CN2C2CCC2)cc1C#N
InChIInChI=1S/C15H18N2O2/c1-18-15-6-5-14(7-11(15)8-16)19-10-13-9-17(13)12-3-2-4-12/h5-7,12-13H,2-4,9-10H2,1H3
InChIKeyYBYYYRHOMMWOPN-UHFFFAOYSA-N
XLogP2.18
TPSA45.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 154880038
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 65344235
(2S)-2-[(4-methoxy-3-methylphenoxy)methyl]-1-methylpyrrolidine
CID 143189445
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
2-bromo-4-(cyclopentylmethoxy)benzonitrile
CID 107277070
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939735
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 128983271
2-methoxy-5-[[(2-methylcyclopentyl)amino]methyl]benzonitrile
CID 65340963
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
5-methoxy-2-(2-oxopropoxy)benzonitrile
CID 2917169

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile?
The IUPAC name of 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile (CID 154879795) is 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile is COc1ccc(OCC2CN2C2CCC2)cc1C#N.
What is the InChIKey of 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile?
The InChIKey is YBYYYRHOMMWOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-18-15-6-5-14(7-11(15)8-16)19-10-13-9-17(13)12-3-2-4-12/h5-7,12-13H,2-4,9-10H2,1H3.
What are the key properties of 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile?
5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile is sourced from PubChem (CID 154879795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).