6-amino-2,3,4-trimethoxybenzoic acid

C10H13NO5 — CID 13036392

IUPAC6-amino-2,3,4-trimethoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)c(OC)c1OC
InChIInChI=1S/C10H13NO5/c1-14-6-4-5(11)7(10(12)13)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)
InChIKeyGQBCDMUMKMBTME-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.99
Rot. Bonds4

About 6-amino-2,3,4-trimethoxybenzoic acid

6-amino-2,3,4-trimethoxybenzoic acid (PubChem CID 13036392) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 6-amino-2,3,4-trimethoxybenzoic acid.

Molecular Properties

Compound Name6-amino-2,3,4-trimethoxybenzoic acid
PubChem CID13036392
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name6-amino-2,3,4-trimethoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)c(OC)c1OC
InChIInChI=1S/C10H13NO5/c1-14-6-4-5(11)7(10(12)13)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)
InChIKeyGQBCDMUMKMBTME-UHFFFAOYSA-N
XLogP0.99
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-hydroxy-3,4-dimethoxybenzoic acid
CID 84782545
6-amino-4-fluoro-2,3-dimethoxybenzoic acid
CID 84783720
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
methyl 6-amino-3,4-dimethoxy-2-propan-2-yloxybenzoate
CID 18470661
2,3,4,5,6-pentamethoxybenzoic acid
CID 623385
3-amino-2-ethyl-4,5-dimethoxybenzoic acid
CID 84689670
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
CID 117341260
2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
CID 169356258
1-(6-bromo-2,3,4-trimethoxyphenyl)ethanone
CID 117466722
2,5-dimethoxy-3,6-dimethylbenzoic acid
CID 23538696
2-amino-4-methoxy-6-methylbenzene-1,3-dicarboxylic acid
CID 151960724

Frequently Asked Questions

What is the IUPAC name of 6-amino-2,3,4-trimethoxybenzoic acid?
The IUPAC name of 6-amino-2,3,4-trimethoxybenzoic acid (CID 13036392) is 6-amino-2,3,4-trimethoxybenzoic acid.
What is the SMILES notation for 6-amino-2,3,4-trimethoxybenzoic acid?
The canonical SMILES for 6-amino-2,3,4-trimethoxybenzoic acid is COc1cc(N)c(C(=O)O)c(OC)c1OC.
What is the InChIKey of 6-amino-2,3,4-trimethoxybenzoic acid?
The InChIKey is GQBCDMUMKMBTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-14-6-4-5(11)7(10(12)13)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13).
What are the key properties of 6-amino-2,3,4-trimethoxybenzoic acid?
6-amino-2,3,4-trimethoxybenzoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,3,4-trimethoxybenzoic acid is sourced from PubChem (CID 13036392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).