methoxyethane;4-methoxy-3-methylbenzonitrile

C12H17NO2 — CID 142549662

IUPACmethoxyethane;4-methoxy-3-methylbenzonitrile
SMILESCCOC.COc1ccc(C#N)cc1C
InChIInChI=1S/C9H9NO.C3H8O/c1-7-5-8(6-10)3-4-9(7)11-2;1-3-4-2/h3-5H,1-2H3;3H2,1-2H3
InChIKeyHIBPRKAVOSNSFZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.53
Rot. Bonds2

About methoxyethane;4-methoxy-3-methylbenzonitrile

methoxyethane;4-methoxy-3-methylbenzonitrile (PubChem CID 142549662) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methoxyethane;4-methoxy-3-methylbenzonitrile.

Molecular Properties

Compound Namemethoxyethane;4-methoxy-3-methylbenzonitrile
PubChem CID142549662
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethoxyethane;4-methoxy-3-methylbenzonitrile
SMILESCCOC.COc1ccc(C#N)cc1C
InChIInChI=1S/C9H9NO.C3H8O/c1-7-5-8(6-10)3-4-9(7)11-2;1-3-4-2/h3-5H,1-2H3;3H2,1-2H3
InChIKeyHIBPRKAVOSNSFZ-UHFFFAOYSA-N
XLogP2.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-(2-ethylphenoxy)-3-methylbenzonitrile
CID 63513090
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-(ethoxyamino)-3-methylbenzonitrile
CID 123976068

Frequently Asked Questions

What is the IUPAC name of methoxyethane;4-methoxy-3-methylbenzonitrile?
The IUPAC name of methoxyethane;4-methoxy-3-methylbenzonitrile (CID 142549662) is methoxyethane;4-methoxy-3-methylbenzonitrile.
What is the SMILES notation for methoxyethane;4-methoxy-3-methylbenzonitrile?
The canonical SMILES for methoxyethane;4-methoxy-3-methylbenzonitrile is CCOC.COc1ccc(C#N)cc1C.
What is the InChIKey of methoxyethane;4-methoxy-3-methylbenzonitrile?
The InChIKey is HIBPRKAVOSNSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C3H8O/c1-7-5-8(6-10)3-4-9(7)11-2;1-3-4-2/h3-5H,1-2H3;3H2,1-2H3.
What are the key properties of methoxyethane;4-methoxy-3-methylbenzonitrile?
methoxyethane;4-methoxy-3-methylbenzonitrile has a molecular weight of 207.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxyethane;4-methoxy-3-methylbenzonitrile is sourced from PubChem (CID 142549662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).