2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid

C11H11NO3 — CID 171015674

IUPAC2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
SMILESCc1cc(C(O)C(=O)O)cc(C)c1C#N
InChIInChI=1S/C11H11NO3/c1-6-3-8(10(13)11(14)15)4-7(2)9(6)5-12/h3-4,10,13H,1-2H3,(H,14,15)
InChIKeyBLRIEVPNSPUGSP-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.29
Rot. Bonds2

About 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid

2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid (PubChem CID 171015674) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
PubChem CID171015674
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
SMILESCc1cc(C(O)C(=O)O)cc(C)c1C#N
InChIInChI=1S/C11H11NO3/c1-6-3-8(10(13)11(14)15)4-7(2)9(6)5-12/h3-4,10,13H,1-2H3,(H,14,15)
InChIKeyBLRIEVPNSPUGSP-UHFFFAOYSA-N
XLogP1.29
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015929
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 170996061
2-(2,6-dimethyl-4-pyridinyl)-2-hydroxyacetic acid
CID 82408630
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-5-methylphenyl)acetic acid
CID 67997136
2-(3,4-dimethoxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117325097
4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile
CID 130668278
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 171026875

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid (CID 171015674) is 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid is Cc1cc(C(O)C(=O)O)cc(C)c1C#N.
What is the InChIKey of 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid?
The InChIKey is BLRIEVPNSPUGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-6-3-8(10(13)11(14)15)4-7(2)9(6)5-12/h3-4,10,13H,1-2H3,(H,14,15).
What are the key properties of 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid?
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid has a molecular weight of 205.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 171015674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).