3-amino-4-chloro-2-methoxybenzoic acid

C8H8ClNO3 — CID 84670289

IUPAC3-amino-4-chloro-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)ccc(Cl)c1N
InChIInChI=1S/C8H8ClNO3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,10H2,1H3,(H,11,12)
InChIKeyIBHLTBXPEDSGHQ-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.63
Rot. Bonds2

About 3-amino-4-chloro-2-methoxybenzoic acid

3-amino-4-chloro-2-methoxybenzoic acid (PubChem CID 84670289) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 3-amino-4-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-amino-4-chloro-2-methoxybenzoic acid
PubChem CID84670289
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name3-amino-4-chloro-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)ccc(Cl)c1N
InChIInChI=1S/C8H8ClNO3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,10H2,1H3,(H,11,12)
InChIKeyIBHLTBXPEDSGHQ-UHFFFAOYSA-N
XLogP1.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 51.63
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

2-amino-3-methoxyterephthalic acid
CID 132516468
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063
2-chloro-3-methoxyterephthalic acid
CID 126601706
2,3-diamino-4-chlorobenzoic acid
CID 10655174
3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid
CID 170345134
2-amino-4-chloro-3-trimethylsilyloxybenzoic acid
CID 167731210
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid
CID 70129803
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-2-methoxybenzoic acid?
The IUPAC name of 3-amino-4-chloro-2-methoxybenzoic acid (CID 84670289) is 3-amino-4-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 3-amino-4-chloro-2-methoxybenzoic acid?
The canonical SMILES for 3-amino-4-chloro-2-methoxybenzoic acid is COc1c(C(=O)O)ccc(Cl)c1N.
What is the InChIKey of 3-amino-4-chloro-2-methoxybenzoic acid?
The InChIKey is IBHLTBXPEDSGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,10H2,1H3,(H,11,12).
What are the key properties of 3-amino-4-chloro-2-methoxybenzoic acid?
3-amino-4-chloro-2-methoxybenzoic acid has a molecular weight of 201.61 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 84670289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).