3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile

C12H14N2O — CID 104849244

IUPAC3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
SMILESCOc1cc(C#N)ccc1N1CC(C)C1
InChIInChI=1S/C12H14N2O/c1-9-7-14(8-9)11-4-3-10(6-13)5-12(11)15-2/h3-5,9H,7-8H2,1-2H3
InChIKeyDTZRPXFQWQTPRI-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.02
Rot. Bonds2

About 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile

3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile (PubChem CID 104849244) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
PubChem CID104849244
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
SMILESCOc1cc(C#N)ccc1N1CC(C)C1
InChIInChI=1S/C12H14N2O/c1-9-7-14(8-9)11-4-3-10(6-13)5-12(11)15-2/h3-5,9H,7-8H2,1-2H3
InChIKeyDTZRPXFQWQTPRI-UHFFFAOYSA-N
XLogP2.02
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
CID 104849281
4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile
CID 104849277
4-(3,5-dimethylpiperidin-1-yl)-3-methoxyaniline
CID 91679308
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
CID 104849274
1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711463
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
CID 64734756
4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile
CID 104850258
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile?
The IUPAC name of 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile (CID 104849244) is 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile?
The canonical SMILES for 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile is COc1cc(C#N)ccc1N1CC(C)C1.
What is the InChIKey of 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile?
The InChIKey is DTZRPXFQWQTPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9-7-14(8-9)11-4-3-10(6-13)5-12(11)15-2/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile?
3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile is sourced from PubChem (CID 104849244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).