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

C9H12ClNO3 — CID 155973615

IUPACmethyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(N)c(O)c1C.Cl
InChIInChI=1S/C9H11NO3.ClH/c1-5-6(9(12)13-2)3-4-7(10)8(5)11;/h3-4,11H,10H2,1-2H3;1H
InChIKeyPSHVUSRKJJMZEY-UHFFFAOYSA-N
MW217.65 g/mol
LogP1.49
Rot. Bonds1

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

methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride (PubChem CID 155973615) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
PubChem CID155973615
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Namemethyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(N)c(O)c1C.Cl
InChIInChI=1S/C9H11NO3.ClH/c1-5-6(9(12)13-2)3-4-7(10)8(5)11;/h3-4,11H,10H2,1-2H3;1H
InChIKeyPSHVUSRKJJMZEY-UHFFFAOYSA-N
XLogP1.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.49
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 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
methyl 4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbenzoate
CID 167729628
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride?
The IUPAC name of methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride (CID 155973615) is methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride is COC(=O)c1ccc(N)c(O)c1C.Cl.
What is the InChIKey of methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride?
The InChIKey is PSHVUSRKJJMZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.ClH/c1-5-6(9(12)13-2)3-4-7(10)8(5)11;/h3-4,11H,10H2,1-2H3;1H.
What are the key properties of methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride?
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride has a molecular weight of 217.65 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride is sourced from PubChem (CID 155973615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).