2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid

C11H11NO3 — CID 118827501

IUPAC2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
SMILESCc1c(CC(=O)O)ccc(C#N)c1CO
InChIInChI=1S/C11H11NO3/c1-7-8(4-11(14)15)2-3-9(5-12)10(7)6-13/h2-3,13H,4,6H2,1H3,(H,14,15)
InChIKeyWJMPFPIQMJOFSC-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.99
Rot. Bonds3

About 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid

2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid (PubChem CID 118827501) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
PubChem CID118827501
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
SMILESCc1c(CC(=O)O)ccc(C#N)c1CO
InChIInChI=1S/C11H11NO3/c1-7-8(4-11(14)15)2-3-9(5-12)10(7)6-13/h2-3,13H,4,6H2,1H3,(H,14,15)
InChIKeyWJMPFPIQMJOFSC-UHFFFAOYSA-N
XLogP0.99
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyano-3-fluoro-2-methylphenyl)acetic acid
CID 67513919
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
CID 135742914
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid
CID 130838412
2-(4-cyano-2-formyl-3-methylphenyl)acetic acid
CID 118816571
2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
CID 170995800
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
2-[2-chloro-3-(chloromethyl)-4-cyanophenyl]acetic acid
CID 131469105

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid?
The IUPAC name of 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid (CID 118827501) is 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid is Cc1c(CC(=O)O)ccc(C#N)c1CO.
What is the InChIKey of 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid?
The InChIKey is WJMPFPIQMJOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-8(4-11(14)15)2-3-9(5-12)10(7)6-13/h2-3,13H,4,6H2,1H3,(H,14,15).
What are the key properties of 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid?
2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid has a molecular weight of 205.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid is sourced from PubChem (CID 118827501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).