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

C9H10ClNO3 — CID 84681342

IUPAC3-amino-2-chloro-5-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C(=O)O)c(Cl)c(N)c1C
InChIInChI=1S/C9H10ClNO3/c1-4-6(14-2)3-5(9(12)13)7(10)8(4)11/h3H,11H2,1-2H3,(H,12,13)
InChIKeyPZEYBUOBKWJTGX-UHFFFAOYSA-N
MW215.64 g/mol
LogP1.94
Rot. Bonds2

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

3-amino-2-chloro-5-methoxy-4-methylbenzoic acid (PubChem CID 84681342) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-chloro-5-methoxy-4-methylbenzoic acid
PubChem CID84681342
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name3-amino-2-chloro-5-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C(=O)O)c(Cl)c(N)c1C
InChIInChI=1S/C9H10ClNO3/c1-4-6(14-2)3-5(9(12)13)7(10)8(4)11/h3H,11H2,1-2H3,(H,12,13)
InChIKeyPZEYBUOBKWJTGX-UHFFFAOYSA-N
XLogP1.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
CID 155684201
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
2-amino-3-bromo-5-methoxy-4-methylbenzamide
CID 172598831
2-amino-3-chloro-4,6-dimethoxybenzoic acid
CID 136575886
5-chloro-3-methoxy-2-methylaniline
CID 97179579
4-hydroxy-5-methoxy-2,3-dimethylbenzoic acid
CID 117285992
2-carboxy-4,5-dimethoxyphenolate
CID 86306376
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
4-chloro-7-methoxy-1H-indole-5-carboxylic acid
CID 90219714
4-chloro-7-methoxy-1-benzofuran-5-carboxylic acid
CID 117325855

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid?
The IUPAC name of 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid (CID 84681342) is 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid.
What is the SMILES notation for 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid?
The canonical SMILES for 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid is COc1cc(C(=O)O)c(Cl)c(N)c1C.
What is the InChIKey of 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid?
The InChIKey is PZEYBUOBKWJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-4-6(14-2)3-5(9(12)13)7(10)8(4)11/h3H,11H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid?
3-amino-2-chloro-5-methoxy-4-methylbenzoic acid has a molecular weight of 215.64 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-5-methoxy-4-methylbenzoic acid is sourced from PubChem (CID 84681342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).