methyl 3-amino-4-hydroxy-2-methylbenzoate

C9H11NO3 — CID 84768345

IUPACmethyl 3-amino-4-hydroxy-2-methylbenzoate
SMILESCOC(=O)c1ccc(O)c(N)c1C
InChIInChI=1S/C9H11NO3/c1-5-6(9(12)13-2)3-4-7(11)8(5)10/h3-4,11H,10H2,1-2H3
InChIKeyFBVKIEIUOOBLCR-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.07
Rot. Bonds1

About methyl 3-amino-4-hydroxy-2-methylbenzoate

methyl 3-amino-4-hydroxy-2-methylbenzoate (PubChem CID 84768345) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-amino-4-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-hydroxy-2-methylbenzoate
PubChem CID84768345
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 3-amino-4-hydroxy-2-methylbenzoate
SMILESCOC(=O)c1ccc(O)c(N)c1C
InChIInChI=1S/C9H11NO3/c1-5-6(9(12)13-2)3-4-7(11)8(5)10/h3-4,11H,10H2,1-2H3
InChIKeyFBVKIEIUOOBLCR-UHFFFAOYSA-N
XLogP1.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
ethyl 3-amino-4-hydroxy-2-methylbenzoate
CID 131486340
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate
CID 177149288
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-hydroxy-2-methylbenzoate?
The IUPAC name of methyl 3-amino-4-hydroxy-2-methylbenzoate (CID 84768345) is methyl 3-amino-4-hydroxy-2-methylbenzoate.
What is the SMILES notation for methyl 3-amino-4-hydroxy-2-methylbenzoate?
The canonical SMILES for methyl 3-amino-4-hydroxy-2-methylbenzoate is COC(=O)c1ccc(O)c(N)c1C.
What is the InChIKey of methyl 3-amino-4-hydroxy-2-methylbenzoate?
The InChIKey is FBVKIEIUOOBLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5-6(9(12)13-2)3-4-7(11)8(5)10/h3-4,11H,10H2,1-2H3.
What are the key properties of methyl 3-amino-4-hydroxy-2-methylbenzoate?
methyl 3-amino-4-hydroxy-2-methylbenzoate has a molecular weight of 181.19 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-hydroxy-2-methylbenzoate is sourced from PubChem (CID 84768345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).