5-cyano-4-ethyl-2-methylbenzoic acid

C11H11NO2 — CID 130892603

IUPAC5-cyano-4-ethyl-2-methylbenzoic acid
SMILESCCc1cc(C)c(C(=O)O)cc1C#N
InChIInChI=1S/C11H11NO2/c1-3-8-4-7(2)10(11(13)14)5-9(8)6-12/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyGXOTYMMRQXKRGZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.13
Rot. Bonds2

About 5-cyano-4-ethyl-2-methylbenzoic acid

5-cyano-4-ethyl-2-methylbenzoic acid (PubChem CID 130892603) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 5-cyano-4-ethyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-cyano-4-ethyl-2-methylbenzoic acid
PubChem CID130892603
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name5-cyano-4-ethyl-2-methylbenzoic acid
SMILESCCc1cc(C)c(C(=O)O)cc1C#N
InChIInChI=1S/C11H11NO2/c1-3-8-4-7(2)10(11(13)14)5-9(8)6-12/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyGXOTYMMRQXKRGZ-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
5-cyano-2-ethyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 14490482
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
5-acetyl-2-ethyl-4-iodobenzonitrile
CID 131565810
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
2-(4-chloro-2-cyano-5-ethylphenyl)acetic acid
CID 118811192

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-ethyl-2-methylbenzoic acid?
The IUPAC name of 5-cyano-4-ethyl-2-methylbenzoic acid (CID 130892603) is 5-cyano-4-ethyl-2-methylbenzoic acid.
What is the SMILES notation for 5-cyano-4-ethyl-2-methylbenzoic acid?
The canonical SMILES for 5-cyano-4-ethyl-2-methylbenzoic acid is CCc1cc(C)c(C(=O)O)cc1C#N.
What is the InChIKey of 5-cyano-4-ethyl-2-methylbenzoic acid?
The InChIKey is GXOTYMMRQXKRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-8-4-7(2)10(11(13)14)5-9(8)6-12/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 5-cyano-4-ethyl-2-methylbenzoic acid?
5-cyano-4-ethyl-2-methylbenzoic acid has a molecular weight of 189.21 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-ethyl-2-methylbenzoic acid is sourced from PubChem (CID 130892603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).