3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile

C12H14N2O — CID 89422243

IUPAC3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
SMILESCOc1ccc(C#N)c(C)c1C1CNC1
InChIInChI=1S/C12H14N2O/c1-8-9(5-13)3-4-11(15-2)12(8)10-6-14-7-10/h3-4,10,14H,6-7H2,1-2H3
InChIKeyTYAXQEYUMFJOBV-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.56
Rot. Bonds2

About 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile

3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile (PubChem CID 89422243) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile.

Molecular Properties

Compound Name3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
PubChem CID89422243
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
SMILESCOc1ccc(C#N)c(C)c1C1CNC1
InChIInChI=1S/C12H14N2O/c1-8-9(5-13)3-4-11(15-2)12(8)10-6-14-7-10/h3-4,10,14H,6-7H2,1-2H3
InChIKeyTYAXQEYUMFJOBV-UHFFFAOYSA-N
XLogP1.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
3-(4-methoxy-2,3-dimethylphenyl)azetidine
CID 82281458
5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
CID 81196115
3-cyano-6-methoxy-2-methylbenzamide
CID 171026852
2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile
CID 71272457
3-(2-bromo-6-methoxy-3-methylphenyl)pyrrolidine
CID 84808969
3-(3,4-dimethoxy-2-methylphenyl)pyrrolidine
CID 84686824
3-(3,4-dimethoxyphenyl)azetidine
CID 75355862
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
7-methoxy-4-methyl-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole-6-carbonitrile
CID 67202490
2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176984263

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile?
The IUPAC name of 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile (CID 89422243) is 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile.
What is the SMILES notation for 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile?
The canonical SMILES for 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile is COc1ccc(C#N)c(C)c1C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile?
The InChIKey is TYAXQEYUMFJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-9(5-13)3-4-11(15-2)12(8)10-6-14-7-10/h3-4,10,14H,6-7H2,1-2H3.
What are the key properties of 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile?
3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile is sourced from PubChem (CID 89422243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).