2-ethyl-4-ethynyl-5-methylbenzonitrile

C12H11N — CID 88988784

IUPAC2-ethyl-4-ethynyl-5-methylbenzonitrile
SMILESC#Cc1cc(CC)c(C#N)cc1C
InChIInChI=1S/C12H11N/c1-4-10-7-11(5-2)12(8-13)6-9(10)3/h1,6-7H,5H2,2-3H3
InChIKeyVSRUNQLPKYGCJQ-UHFFFAOYSA-N
MW169.23 g/mol
LogP2.41
Rot. Bonds1

About 2-ethyl-4-ethynyl-5-methylbenzonitrile

2-ethyl-4-ethynyl-5-methylbenzonitrile (PubChem CID 88988784) has the molecular formula C12H11N and a molecular weight of 169.23 g/mol. Its IUPAC name is 2-ethyl-4-ethynyl-5-methylbenzonitrile.

Molecular Properties

Compound Name2-ethyl-4-ethynyl-5-methylbenzonitrile
PubChem CID88988784
Molecular FormulaC12H11N
Molecular Weight169.23 g/mol
Exact Mass169.09
IUPAC Name2-ethyl-4-ethynyl-5-methylbenzonitrile
SMILESC#Cc1cc(CC)c(C#N)cc1C
InChIInChI=1S/C12H11N/c1-4-10-7-11(5-2)12(8-13)6-9(10)3/h1,6-7H,5H2,2-3H3
InChIKeyVSRUNQLPKYGCJQ-UHFFFAOYSA-N
XLogP2.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile
CID 141138783
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
3-ethylnaphthalene-2-carbonitrile
CID 54005757
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
2-amino-4,5-diethylbenzonitrile
CID 91354331
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
4-cyano-2,5-diethyl-N-methylbenzenesulfonamide
CID 21492097
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-ethynyl-5-methylbenzonitrile?
The IUPAC name of 2-ethyl-4-ethynyl-5-methylbenzonitrile (CID 88988784) is 2-ethyl-4-ethynyl-5-methylbenzonitrile.
What is the SMILES notation for 2-ethyl-4-ethynyl-5-methylbenzonitrile?
The canonical SMILES for 2-ethyl-4-ethynyl-5-methylbenzonitrile is C#Cc1cc(CC)c(C#N)cc1C.
What is the InChIKey of 2-ethyl-4-ethynyl-5-methylbenzonitrile?
The InChIKey is VSRUNQLPKYGCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N/c1-4-10-7-11(5-2)12(8-13)6-9(10)3/h1,6-7H,5H2,2-3H3.
What are the key properties of 2-ethyl-4-ethynyl-5-methylbenzonitrile?
2-ethyl-4-ethynyl-5-methylbenzonitrile has a molecular weight of 169.23 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-ethynyl-5-methylbenzonitrile is sourced from PubChem (CID 88988784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).