methyl 2-acetamido-3-hydroxy-4-methylbenzoate

C11H13NO4 — CID 139590400

IUPACmethyl 2-acetamido-3-hydroxy-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(O)c1NC(C)=O
InChIInChI=1S/C11H13NO4/c1-6-4-5-8(11(15)16-3)9(10(6)14)12-7(2)13/h4-5,14H,1-3H3,(H,12,13)
InChIKeyRRVOWEWIOXYBDK-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.45
Rot. Bonds2

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

methyl 2-acetamido-3-hydroxy-4-methylbenzoate (PubChem CID 139590400) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 2-acetamido-3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-hydroxy-4-methylbenzoate
PubChem CID139590400
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 2-acetamido-3-hydroxy-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(O)c1NC(C)=O
InChIInChI=1S/C11H13NO4/c1-6-4-5-8(11(15)16-3)9(10(6)14)12-7(2)13/h4-5,14H,1-3H3,(H,12,13)
InChIKeyRRVOWEWIOXYBDK-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
methyl 2-acetamido-4-chloro-3-phenylbenzoate
CID 140992761
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 3-acetamido-4,7-dimethyl-1H-indole-2-carboxylate
CID 54254134
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate
CID 125468662

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-hydroxy-4-methylbenzoate?
The IUPAC name of methyl 2-acetamido-3-hydroxy-4-methylbenzoate (CID 139590400) is methyl 2-acetamido-3-hydroxy-4-methylbenzoate.
What is the SMILES notation for methyl 2-acetamido-3-hydroxy-4-methylbenzoate?
The canonical SMILES for methyl 2-acetamido-3-hydroxy-4-methylbenzoate is COC(=O)c1ccc(C)c(O)c1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-hydroxy-4-methylbenzoate?
The InChIKey is RRVOWEWIOXYBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6-4-5-8(11(15)16-3)9(10(6)14)12-7(2)13/h4-5,14H,1-3H3,(H,12,13).
What are the key properties of methyl 2-acetamido-3-hydroxy-4-methylbenzoate?
methyl 2-acetamido-3-hydroxy-4-methylbenzoate has a molecular weight of 223.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 139590400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).