3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid

C9H11NO4 — CID 84667419

IUPAC3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
SMILESCOc1c(C)cc(C(=O)O)c(O)c1N
InChIInChI=1S/C9H11NO4/c1-4-3-5(9(12)13)7(11)6(10)8(4)14-2/h3,11H,10H2,1-2H3,(H,12,13)
InChIKeyIPRMLPDPSCUNAR-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.99
Rot. Bonds2

About 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid

3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid (PubChem CID 84667419) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
PubChem CID84667419
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
SMILESCOc1c(C)cc(C(=O)O)c(O)c1N
InChIInChI=1S/C9H11NO4/c1-4-3-5(9(12)13)7(11)6(10)8(4)14-2/h3,11H,10H2,1-2H3,(H,12,13)
InChIKeyIPRMLPDPSCUNAR-UHFFFAOYSA-N
XLogP0.99
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.99
H-Bond Donors ≤ 53
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

3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84806657
3-fluoro-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84775698
methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
CID 84734505
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
CID 142166450
2-amino-3-methoxyterephthalic acid
CID 132516468
1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid
CID 78319267
5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
2-amino-3-fluoro-4-hydroxy-5-methylbenzoic acid
CID 151763144
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
CID 84669828
4-amino-5-iodo-2-methoxy-3-methylbenzoic acid
CID 174669723
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid?
The IUPAC name of 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid (CID 84667419) is 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid.
What is the SMILES notation for 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid?
The canonical SMILES for 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid is COc1c(C)cc(C(=O)O)c(O)c1N.
What is the InChIKey of 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid?
The InChIKey is IPRMLPDPSCUNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-3-5(9(12)13)7(11)6(10)8(4)14-2/h3,11H,10H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid?
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid is sourced from PubChem (CID 84667419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).