methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate

C11H11NO3 — CID 131589844

IUPACmethyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(C#N)cc(C)c1CO
InChIInChI=1S/C11H11NO3/c1-7-3-8(5-12)4-9(10(7)6-13)11(14)15-2/h3-4,13H,6H2,1-2H3
InChIKeyQRWIICDLUDHISE-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.15
Rot. Bonds2

About methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate

methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate (PubChem CID 131589844) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
PubChem CID131589844
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(C#N)cc(C)c1CO
InChIInChI=1S/C11H11NO3/c1-7-3-8(5-12)4-9(10(7)6-13)11(14)15-2/h3-4,13H,6H2,1-2H3
InChIKeyQRWIICDLUDHISE-UHFFFAOYSA-N
XLogP1.15
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189
methyl 5-cyano-2-ethyl-3-iodobenzoate
CID 131410880
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
methyl 5-cyano-3-methyl-2-(trifluoromethylsulfanyl)benzoate
CID 134648065
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate?
The IUPAC name of methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate (CID 131589844) is methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate.
What is the SMILES notation for methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate?
The canonical SMILES for methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate is COC(=O)c1cc(C#N)cc(C)c1CO.
What is the InChIKey of methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate?
The InChIKey is QRWIICDLUDHISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-3-8(5-12)4-9(10(7)6-13)11(14)15-2/h3-4,13H,6H2,1-2H3.
What are the key properties of methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate?
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate has a molecular weight of 205.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate is sourced from PubChem (CID 131589844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).