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

C12H13NO3 — CID 135742992

IUPAC2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
SMILESCCc1cc(C#N)c(OC)c(CC(=O)O)c1
InChIInChI=1S/C12H13NO3/c1-3-8-4-9(6-11(14)15)12(16-2)10(5-8)7-13/h4-5H,3,6H2,1-2H3,(H,14,15)
InChIKeyQWMCVWNLEXIKJN-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.76
Rot. Bonds4

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

2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid (PubChem CID 135742992) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
PubChem CID135742992
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
SMILESCCc1cc(C#N)c(OC)c(CC(=O)O)c1
InChIInChI=1S/C12H13NO3/c1-3-8-4-9(6-11(14)15)12(16-2)10(5-8)7-13/h4-5H,3,6H2,1-2H3,(H,14,15)
InChIKeyQWMCVWNLEXIKJN-UHFFFAOYSA-N
XLogP1.76
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-4-ethyl-6-(hydroxymethyl)benzoic acid
CID 131315287
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid
CID 131262377
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
CID 135742933
2-(3-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 91902746
ethyl 2-(3-cyano-5-ethyl-2-hydroxyphenyl)acetate
CID 134614627
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate
CID 134613663
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
2-(3-bromo-6-cyano-2-methoxyphenyl)acetic acid
CID 131336345

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid?
The IUPAC name of 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid (CID 135742992) is 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid is CCc1cc(C#N)c(OC)c(CC(=O)O)c1.
What is the InChIKey of 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid?
The InChIKey is QWMCVWNLEXIKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-8-4-9(6-11(14)15)12(16-2)10(5-8)7-13/h4-5H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid?
2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 135742992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).