(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate

C12H13NO4 — CID 117052899

IUPAC(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate
SMILESCOc1cccc(C#N)c1OC(=O)C(C)(C)O
InChIInChI=1S/C12H13NO4/c1-12(2,15)11(14)17-10-8(7-13)5-4-6-9(10)16-3/h4-6,15H,1-3H3
InChIKeyOJLLHQWKQPJTME-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.24
Rot. Bonds3

About (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate

(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate (PubChem CID 117052899) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate
PubChem CID117052899
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate
SMILESCOc1cccc(C#N)c1OC(=O)C(C)(C)O
InChIInChI=1S/C12H13NO4/c1-12(2,15)11(14)17-10-8(7-13)5-4-6-9(10)16-3/h4-6,15H,1-3H3
InChIKeyOJLLHQWKQPJTME-UHFFFAOYSA-N
XLogP1.24
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate
CID 117096379
2-formyl-3-methoxybenzonitrile
CID 122401577
3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile
CID 51060089
(2-cyano-6-methoxyphenyl) benzenesulfonate
CID 91680043
3-tert-butyl-2-methoxybenzonitrile
CID 10397629
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
N-(2-cyano-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 107468131
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
3-chloro-2-methoxybenzonitrile
CID 82652815
N-(2-cyano-6-methoxyphenyl)-2-methyl-2-methylsulfonylpropanamide
CID 107468020
6,7-dimethoxynaphthalene-1-carbonitrile
CID 67115291
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983

Frequently Asked Questions

What is the IUPAC name of (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate?
The IUPAC name of (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate (CID 117052899) is (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate?
The canonical SMILES for (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate is COc1cccc(C#N)c1OC(=O)C(C)(C)O.
What is the InChIKey of (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate?
The InChIKey is OJLLHQWKQPJTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2,15)11(14)17-10-8(7-13)5-4-6-9(10)16-3/h4-6,15H,1-3H3.
What are the key properties of (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate?
(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate has a molecular weight of 235.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 117052899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).