3-amino-2,4,5-trimethoxybenzoic acid

C10H13NO5 — CID 63023847

IUPAC3-amino-2,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(OC)c(N)c1OC
InChIInChI=1S/C10H13NO5/c1-14-6-4-5(10(12)13)8(15-2)7(11)9(6)16-3/h4H,11H2,1-3H3,(H,12,13)
InChIKeyWJJMHEJNVAEHMJ-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.99
Rot. Bonds4

About 3-amino-2,4,5-trimethoxybenzoic acid

3-amino-2,4,5-trimethoxybenzoic acid (PubChem CID 63023847) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-amino-2,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name3-amino-2,4,5-trimethoxybenzoic acid
PubChem CID63023847
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name3-amino-2,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(OC)c(N)c1OC
InChIInChI=1S/C10H13NO5/c1-14-6-4-5(10(12)13)8(15-2)7(11)9(6)16-3/h4H,11H2,1-3H3,(H,12,13)
InChIKeyWJJMHEJNVAEHMJ-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

3-amino-2-ethyl-4,5-dimethoxybenzoic acid
CID 84689670
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063
2,3,5,6-tetramethoxyaniline
CID 19093015
2-amino-3-methoxyterephthalic acid
CID 132516468
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid
CID 142641729
6-amino-2-hydroxy-3,4-dimethoxybenzoic acid
CID 84782545
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
CID 169356258
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
4-amino-5-iodo-2-methoxy-3-methylbenzoic acid
CID 174669723

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4,5-trimethoxybenzoic acid?
The IUPAC name of 3-amino-2,4,5-trimethoxybenzoic acid (CID 63023847) is 3-amino-2,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 3-amino-2,4,5-trimethoxybenzoic acid?
The canonical SMILES for 3-amino-2,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)c(OC)c(N)c1OC.
What is the InChIKey of 3-amino-2,4,5-trimethoxybenzoic acid?
The InChIKey is WJJMHEJNVAEHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-14-6-4-5(10(12)13)8(15-2)7(11)9(6)16-3/h4H,11H2,1-3H3,(H,12,13).
What are the key properties of 3-amino-2,4,5-trimethoxybenzoic acid?
3-amino-2,4,5-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 3-amino-2,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 63023847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).