3-amino-5-chloro-2,4-dimethoxybenzoic acid

C9H10ClNO4 — CID 84695063

IUPAC3-amino-5-chloro-2,4-dimethoxybenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)c(OC)c1N
InChIInChI=1S/C9H10ClNO4/c1-14-7-4(9(12)13)3-5(10)8(15-2)6(7)11/h3H,11H2,1-2H3,(H,12,13)
InChIKeyHXEVOPVGLVFHEF-UHFFFAOYSA-N
MW231.63 g/mol
LogP1.64
Rot. Bonds3

About 3-amino-5-chloro-2,4-dimethoxybenzoic acid

3-amino-5-chloro-2,4-dimethoxybenzoic acid (PubChem CID 84695063) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 3-amino-5-chloro-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-amino-5-chloro-2,4-dimethoxybenzoic acid
PubChem CID84695063
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name3-amino-5-chloro-2,4-dimethoxybenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)c(OC)c1N
InChIInChI=1S/C9H10ClNO4/c1-14-7-4(9(12)13)3-5(10)8(15-2)6(7)11/h3H,11H2,1-2H3,(H,12,13)
InChIKeyHXEVOPVGLVFHEF-UHFFFAOYSA-N
XLogP1.64
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
2-amino-3-methoxyterephthalic acid
CID 132516468
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
2-amino-5-bromo-4-chloro-3-methoxybenzoic acid
CID 90257890
4-amino-5-iodo-2-methoxy-3-methylbenzoic acid
CID 174669723
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid
CID 146291081
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
3-chloro-5-methoxy-2-trimethylsilyloxybenzoic acid
CID 167741862

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2,4-dimethoxybenzoic acid?
The IUPAC name of 3-amino-5-chloro-2,4-dimethoxybenzoic acid (CID 84695063) is 3-amino-5-chloro-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 3-amino-5-chloro-2,4-dimethoxybenzoic acid?
The canonical SMILES for 3-amino-5-chloro-2,4-dimethoxybenzoic acid is COc1c(Cl)cc(C(=O)O)c(OC)c1N.
What is the InChIKey of 3-amino-5-chloro-2,4-dimethoxybenzoic acid?
The InChIKey is HXEVOPVGLVFHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-14-7-4(9(12)13)3-5(10)8(15-2)6(7)11/h3H,11H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-5-chloro-2,4-dimethoxybenzoic acid?
3-amino-5-chloro-2,4-dimethoxybenzoic acid has a molecular weight of 231.63 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 84695063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).