2-ethyl-3-methoxy-5-methylbenzonitrile

C11H13NO — CID 121227165

IUPAC2-ethyl-3-methoxy-5-methylbenzonitrile
SMILESCCc1c(C#N)cc(C)cc1OC
InChIInChI=1S/C11H13NO/c1-4-10-9(7-12)5-8(2)6-11(10)13-3/h5-6H,4H2,1-3H3
InChIKeyVUASNFYWALZABA-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.44
Rot. Bonds2

About 2-ethyl-3-methoxy-5-methylbenzonitrile

2-ethyl-3-methoxy-5-methylbenzonitrile (PubChem CID 121227165) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-ethyl-3-methoxy-5-methylbenzonitrile.

Molecular Properties

Compound Name2-ethyl-3-methoxy-5-methylbenzonitrile
PubChem CID121227165
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-ethyl-3-methoxy-5-methylbenzonitrile
SMILESCCc1c(C#N)cc(C)cc1OC
InChIInChI=1S/C11H13NO/c1-4-10-9(7-12)5-8(2)6-11(10)13-3/h5-6H,4H2,1-3H3
InChIKeyVUASNFYWALZABA-UHFFFAOYSA-N
XLogP2.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile
CID 131532473
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271
3-methoxy-5-methyl-2-sulfanylbenzonitrile
CID 171027051
2-ethyl-1-methoxy-3,5-dimethylbenzene;propane
CID 170973865
2-ethyl-3-methoxybenzonitrile
CID 91882343
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
2-(4-ethyl-2-methoxyphenoxy)-5-methylbenzonitrile
CID 107928298
(2,6-dimethoxy-4-methylphenyl)methanamine
CID 58024962
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
CID 117043386
methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methoxy-5-methylbenzonitrile?
The IUPAC name of 2-ethyl-3-methoxy-5-methylbenzonitrile (CID 121227165) is 2-ethyl-3-methoxy-5-methylbenzonitrile.
What is the SMILES notation for 2-ethyl-3-methoxy-5-methylbenzonitrile?
The canonical SMILES for 2-ethyl-3-methoxy-5-methylbenzonitrile is CCc1c(C#N)cc(C)cc1OC.
What is the InChIKey of 2-ethyl-3-methoxy-5-methylbenzonitrile?
The InChIKey is VUASNFYWALZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-4-10-9(7-12)5-8(2)6-11(10)13-3/h5-6H,4H2,1-3H3.
What are the key properties of 2-ethyl-3-methoxy-5-methylbenzonitrile?
2-ethyl-3-methoxy-5-methylbenzonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methoxy-5-methylbenzonitrile is sourced from PubChem (CID 121227165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).