methyl 3,4-dihydroxy-5-(methylamino)benzoate

C9H11NO4 — CID 130016117

IUPACmethyl 3,4-dihydroxy-5-(methylamino)benzoate
SMILESCNc1cc(C(=O)OC)cc(O)c1O
InChIInChI=1S/C9H11NO4/c1-10-6-3-5(9(13)14-2)4-7(11)8(6)12/h3-4,10-12H,1-2H3
InChIKeyCCLOYWPLABNXGF-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.93
Rot. Bonds2

About methyl 3,4-dihydroxy-5-(methylamino)benzoate

methyl 3,4-dihydroxy-5-(methylamino)benzoate (PubChem CID 130016117) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-(methylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-5-(methylamino)benzoate
PubChem CID130016117
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 3,4-dihydroxy-5-(methylamino)benzoate
SMILESCNc1cc(C(=O)OC)cc(O)c1O
InChIInChI=1S/C9H11NO4/c1-10-6-3-5(9(13)14-2)4-7(11)8(6)12/h3-4,10-12H,1-2H3
InChIKeyCCLOYWPLABNXGF-UHFFFAOYSA-N
XLogP0.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dihydroxy-5-(propylamino)benzoate
CID 141277763
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate
CID 141277770
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
CID 10354719
methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
CID 175749351
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
CID 166790822
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-5-(methylamino)benzoate?
The IUPAC name of methyl 3,4-dihydroxy-5-(methylamino)benzoate (CID 130016117) is methyl 3,4-dihydroxy-5-(methylamino)benzoate.
What is the SMILES notation for methyl 3,4-dihydroxy-5-(methylamino)benzoate?
The canonical SMILES for methyl 3,4-dihydroxy-5-(methylamino)benzoate is CNc1cc(C(=O)OC)cc(O)c1O.
What is the InChIKey of methyl 3,4-dihydroxy-5-(methylamino)benzoate?
The InChIKey is CCLOYWPLABNXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-10-6-3-5(9(13)14-2)4-7(11)8(6)12/h3-4,10-12H,1-2H3.
What are the key properties of methyl 3,4-dihydroxy-5-(methylamino)benzoate?
methyl 3,4-dihydroxy-5-(methylamino)benzoate has a molecular weight of 197.19 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-5-(methylamino)benzoate is sourced from PubChem (CID 130016117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).