2-amino-3-methoxyterephthalic acid

C9H9NO5 — CID 132516468

IUPAC2-amino-3-methoxyterephthalic acid
SMILESCOc1c(C(=O)O)ccc(C(=O)O)c1N
InChIInChI=1S/C9H9NO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyMEXMEILREMRBBL-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.67
Rot. Bonds3

About 2-amino-3-methoxyterephthalic acid

2-amino-3-methoxyterephthalic acid (PubChem CID 132516468) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-amino-3-methoxyterephthalic acid.

Molecular Properties

Compound Name2-amino-3-methoxyterephthalic acid
PubChem CID132516468
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name2-amino-3-methoxyterephthalic acid
SMILESCOc1c(C(=O)O)ccc(C(=O)O)c1N
InChIInChI=1S/C9H9NO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyMEXMEILREMRBBL-UHFFFAOYSA-N
XLogP0.67
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid
CID 170345134
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
3-amino-2-methoxybenzoic acid
CID 19849158
2-chloro-3-methoxyterephthalic acid
CID 126601706
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063
3,4-dibromo-2-methoxybenzoic acid
CID 171002402
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
4-(hydroxymethyl)-2,3-dimethoxybenzoic acid
CID 90442234
2-amino-5-bromo-4-chloro-3-methoxybenzoic acid
CID 90257890

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxyterephthalic acid?
The IUPAC name of 2-amino-3-methoxyterephthalic acid (CID 132516468) is 2-amino-3-methoxyterephthalic acid.
What is the SMILES notation for 2-amino-3-methoxyterephthalic acid?
The canonical SMILES for 2-amino-3-methoxyterephthalic acid is COc1c(C(=O)O)ccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methoxyterephthalic acid?
The InChIKey is MEXMEILREMRBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-amino-3-methoxyterephthalic acid?
2-amino-3-methoxyterephthalic acid has a molecular weight of 211.17 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxyterephthalic acid is sourced from PubChem (CID 132516468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).