methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane

C12H19NO4 — CID 169174711

IUPACmethyl 5-amino-2-hydroxy-3-methoxybenzoate;propane
SMILESCCC.COC(=O)c1cc(N)cc(OC)c1O
InChIInChI=1S/C9H11NO4.C3H8/c1-13-7-4-5(10)3-6(8(7)11)9(12)14-2;1-3-2/h3-4,11H,10H2,1-2H3;3H2,1-2H3
InChIKeyPOZVVGFXFYJEFJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.19
Rot. Bonds2

About methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane

methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane (PubChem CID 169174711) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane.

Molecular Properties

Compound Namemethyl 5-amino-2-hydroxy-3-methoxybenzoate;propane
PubChem CID169174711
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 5-amino-2-hydroxy-3-methoxybenzoate;propane
SMILESCCC.COC(=O)c1cc(N)cc(OC)c1O
InChIInChI=1S/C9H11NO4.C3H8/c1-13-7-4-5(10)3-6(8(7)11)9(12)14-2;1-3-2/h3-4,11H,10H2,1-2H3;3H2,1-2H3
InChIKeyPOZVVGFXFYJEFJ-UHFFFAOYSA-N
XLogP2.19
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 25230852
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-amino-3-ethyl-6-hydroxy-5-methoxybenzoate
CID 84790003
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
ethyl 5-formyl-2-hydroxy-3-methoxybenzoate
CID 76851767
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
5-amino-2-hydroxy-3-methoxybenzaldehyde
CID 155701195
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane?
The IUPAC name of methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane (CID 169174711) is methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane.
What is the SMILES notation for methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane?
The canonical SMILES for methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane is CCC.COC(=O)c1cc(N)cc(OC)c1O.
What is the InChIKey of methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane?
The InChIKey is POZVVGFXFYJEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.C3H8/c1-13-7-4-5(10)3-6(8(7)11)9(12)14-2;1-3-2/h3-4,11H,10H2,1-2H3;3H2,1-2H3.
What are the key properties of methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane?
methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane has a molecular weight of 241.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane is sourced from PubChem (CID 169174711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).