2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid

C12H13NO3 — CID 135742914

IUPAC2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
SMILESCCc1c(C#N)ccc(CO)c1CC(=O)O
InChIInChI=1S/C12H13NO3/c1-2-10-8(6-13)3-4-9(7-14)11(10)5-12(15)16/h3-4,14H,2,5,7H2,1H3,(H,15,16)
InChIKeyRBEDOPNRIKSQLX-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.24
Rot. Bonds4

About 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid

2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid (PubChem CID 135742914) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
PubChem CID135742914
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
SMILESCCc1c(C#N)ccc(CO)c1CC(=O)O
InChIInChI=1S/C12H13NO3/c1-2-10-8(6-13)3-4-9(7-14)11(10)5-12(15)16/h3-4,14H,2,5,7H2,1H3,(H,15,16)
InChIKeyRBEDOPNRIKSQLX-UHFFFAOYSA-N
XLogP1.24
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
CID 118827501
2,3,4-triethylbenzonitrile
CID 22750758
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
CID 134615279
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
CID 134615287
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
CID 135742929
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
2-[2-bromo-3-(bromomethyl)-6-cyanophenyl]acetic acid
CID 131471476

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid (CID 135742914) is 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid is CCc1c(C#N)ccc(CO)c1CC(=O)O.
What is the InChIKey of 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid?
The InChIKey is RBEDOPNRIKSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-10-8(6-13)3-4-9(7-14)11(10)5-12(15)16/h3-4,14H,2,5,7H2,1H3,(H,15,16).
What are the key properties of 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid?
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid is sourced from PubChem (CID 135742914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).