methyl 2-cyano-6-hydroxy-4-methylbenzoate

C10H9NO3 — CID 130822835

IUPACmethyl 2-cyano-6-hydroxy-4-methylbenzoate
SMILESCOC(=O)c1c(O)cc(C)cc1C#N
InChIInChI=1S/C10H9NO3/c1-6-3-7(5-11)9(8(12)4-6)10(13)14-2/h3-4,12H,1-2H3
InChIKeySDVRIWDTGCRYEF-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.36
Rot. Bonds1

About methyl 2-cyano-6-hydroxy-4-methylbenzoate

methyl 2-cyano-6-hydroxy-4-methylbenzoate (PubChem CID 130822835) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 2-cyano-6-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-hydroxy-4-methylbenzoate
PubChem CID130822835
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Namemethyl 2-cyano-6-hydroxy-4-methylbenzoate
SMILESCOC(=O)c1c(O)cc(C)cc1C#N
InChIInChI=1S/C10H9NO3/c1-6-3-7(5-11)9(8(12)4-6)10(13)14-2/h3-4,12H,1-2H3
InChIKeySDVRIWDTGCRYEF-UHFFFAOYSA-N
XLogP1.36
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 2-amino-3-cyano-5-hydroxy-6-methylbenzoate
CID 71715800
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 2-cyano-4-iodo-6-methylbenzoate
CID 130778094
methyl 3-cyano-2-iodo-5-methylbenzoate
CID 131212805
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate
CID 131531228
methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate
CID 102451422
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-hydroxy-4-methylbenzoate?
The IUPAC name of methyl 2-cyano-6-hydroxy-4-methylbenzoate (CID 130822835) is methyl 2-cyano-6-hydroxy-4-methylbenzoate.
What is the SMILES notation for methyl 2-cyano-6-hydroxy-4-methylbenzoate?
The canonical SMILES for methyl 2-cyano-6-hydroxy-4-methylbenzoate is COC(=O)c1c(O)cc(C)cc1C#N.
What is the InChIKey of methyl 2-cyano-6-hydroxy-4-methylbenzoate?
The InChIKey is SDVRIWDTGCRYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6-3-7(5-11)9(8(12)4-6)10(13)14-2/h3-4,12H,1-2H3.
What are the key properties of methyl 2-cyano-6-hydroxy-4-methylbenzoate?
methyl 2-cyano-6-hydroxy-4-methylbenzoate has a molecular weight of 191.19 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-hydroxy-4-methylbenzoate is sourced from PubChem (CID 130822835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).