2-ethyl-4,5-dimethylbenzonitrile

C11H13N — CID 18728392

IUPAC2-ethyl-4,5-dimethylbenzonitrile
SMILESCCc1cc(C)c(C)cc1C#N
InChIInChI=1S/C11H13N/c1-4-10-5-8(2)9(3)6-11(10)7-12/h5-6H,4H2,1-3H3
InChIKeyDIYUIGZPOVDFSF-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.74
Rot. Bonds1

About 2-ethyl-4,5-dimethylbenzonitrile

2-ethyl-4,5-dimethylbenzonitrile (PubChem CID 18728392) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-ethyl-4,5-dimethylbenzonitrile.

Molecular Properties

Compound Name2-ethyl-4,5-dimethylbenzonitrile
PubChem CID18728392
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name2-ethyl-4,5-dimethylbenzonitrile
SMILESCCc1cc(C)c(C)cc1C#N
InChIInChI=1S/C11H13N/c1-4-10-5-8(2)9(3)6-11(10)7-12/h5-6H,4H2,1-3H3
InChIKeyDIYUIGZPOVDFSF-UHFFFAOYSA-N
XLogP2.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-4-ethynyl-5-methylbenzonitrile
CID 88988784
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
3-ethylnaphthalene-2-carbonitrile
CID 54005757
2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile
CID 141138783
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
1-bromo-2-ethyl-4,5-dimethylbenzene
CID 90213759
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5-dimethylbenzonitrile?
The IUPAC name of 2-ethyl-4,5-dimethylbenzonitrile (CID 18728392) is 2-ethyl-4,5-dimethylbenzonitrile.
What is the SMILES notation for 2-ethyl-4,5-dimethylbenzonitrile?
The canonical SMILES for 2-ethyl-4,5-dimethylbenzonitrile is CCc1cc(C)c(C)cc1C#N.
What is the InChIKey of 2-ethyl-4,5-dimethylbenzonitrile?
The InChIKey is DIYUIGZPOVDFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-4-10-5-8(2)9(3)6-11(10)7-12/h5-6H,4H2,1-3H3.
What are the key properties of 2-ethyl-4,5-dimethylbenzonitrile?
2-ethyl-4,5-dimethylbenzonitrile has a molecular weight of 159.23 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dimethylbenzonitrile is sourced from PubChem (CID 18728392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).