methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate

C10H13NO4 — CID 84734505

IUPACmethyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(O)c(N)c1OC
InChIInChI=1S/C10H13NO4/c1-5-4-6(10(13)15-3)9(14-2)7(11)8(5)12/h4,12H,11H2,1-3H3
InChIKeyXIRNJZLNXUAWRE-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.08
Rot. Bonds2

About methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate

methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate (PubChem CID 84734505) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
PubChem CID84734505
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(O)c(N)c1OC
InChIInChI=1S/C10H13NO4/c1-5-4-6(10(13)15-3)9(14-2)7(11)8(5)12/h4,12H,11H2,1-3H3
InChIKeyXIRNJZLNXUAWRE-UHFFFAOYSA-N
XLogP1.08
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-methoxy-2,5-dimethylbenzoate
CID 84780550
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84667419
2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol
CID 59194594
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate
CID 50882291
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate?
The IUPAC name of methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate (CID 84734505) is methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate.
What is the SMILES notation for methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate?
The canonical SMILES for methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate is COC(=O)c1cc(C)c(O)c(N)c1OC.
What is the InChIKey of methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate?
The InChIKey is XIRNJZLNXUAWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-4-6(10(13)15-3)9(14-2)7(11)8(5)12/h4,12H,11H2,1-3H3.
What are the key properties of methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate?
methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate has a molecular weight of 211.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate is sourced from PubChem (CID 84734505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).