2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid

C12H13NO2 — CID 131567743

IUPAC2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
SMILESCCc1cc(C#N)cc(CC(=O)O)c1C
InChIInChI=1S/C12H13NO2/c1-3-10-4-9(7-13)5-11(8(10)2)6-12(14)15/h4-5H,3,6H2,1-2H3,(H,14,15)
InChIKeyGBEAZLKSJJKANO-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.06
Rot. Bonds3

About 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid

2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid (PubChem CID 131567743) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
PubChem CID131567743
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
SMILESCCc1cc(C#N)cc(CC(=O)O)c1C
InChIInChI=1S/C12H13NO2/c1-3-10-4-9(7-13)5-11(8(10)2)6-12(14)15/h4-5H,3,6H2,1-2H3,(H,14,15)
InChIKeyGBEAZLKSJJKANO-UHFFFAOYSA-N
XLogP2.06
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
CID 119012528
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
2-(2-chloro-4-cyano-6-methylphenyl)acetic acid
CID 119008534
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
5-cyano-3-ethyl-2-formylbenzoic acid
CID 134615326
2-(3-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 91902746
2-(3-cyano-2-methyl-5-sulfanylphenyl)acetic acid
CID 131189544
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid?
The IUPAC name of 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid (CID 131567743) is 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid.
What is the SMILES notation for 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid?
The canonical SMILES for 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid is CCc1cc(C#N)cc(CC(=O)O)c1C.
What is the InChIKey of 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid?
The InChIKey is GBEAZLKSJJKANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-10-4-9(7-13)5-11(8(10)2)6-12(14)15/h4-5H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid?
2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid has a molecular weight of 203.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid is sourced from PubChem (CID 131567743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).