2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid

C12H13NO3 — CID 82114135

IUPAC2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
SMILESCCc1cc(C(C#N)C(=O)O)ccc1OC
InChIInChI=1S/C12H13NO3/c1-3-8-6-9(4-5-11(8)16-2)10(7-13)12(14)15/h4-6,10H,3H2,1-2H3,(H,14,15)
InChIKeyZIGMOCYUJOMZEF-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.95
Rot. Bonds4

About 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid

2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid (PubChem CID 82114135) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
PubChem CID82114135
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
SMILESCCc1cc(C(C#N)C(=O)O)ccc1OC
InChIInChI=1S/C12H13NO3/c1-3-8-6-9(4-5-11(8)16-2)10(7-13)12(14)15/h4-6,10H,3H2,1-2H3,(H,14,15)
InChIKeyZIGMOCYUJOMZEF-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethyl-4-methoxyphenyl)-2-(methylamino)acetic acid
CID 82473167
2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile
CID 82112546
(2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid
CID 66512345
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
1-(3-ethyl-4-methoxyphenyl)ethanol
CID 83529963
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile
CID 82137906
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
4-(dimethylamino)-2-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 112508618
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
CID 82114447
4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid?
The IUPAC name of 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid (CID 82114135) is 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid is CCc1cc(C(C#N)C(=O)O)ccc1OC.
What is the InChIKey of 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid?
The InChIKey is ZIGMOCYUJOMZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-8-6-9(4-5-11(8)16-2)10(7-13)12(14)15/h4-6,10H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid?
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid is sourced from PubChem (CID 82114135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).