2-amino-6-carboxy-3-methoxyphenolate

C8H8NO4- — CID 54719036

IUPAC2-amino-6-carboxy-3-methoxyphenolate
SMILESCOc1ccc(C(=O)O)c([O-])c1N
InChIInChI=1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)/p-1
InChIKeyGLNDMRAULQPRMT-UHFFFAOYSA-M
MW182.16 g/mol
LogP0.05
Rot. Bonds2

About 2-amino-6-carboxy-3-methoxyphenolate

2-amino-6-carboxy-3-methoxyphenolate (PubChem CID 54719036) has the molecular formula C8H8NO4- and a molecular weight of 182.16 g/mol. Its IUPAC name is 2-amino-6-carboxy-3-methoxyphenolate.

Molecular Properties

Compound Name2-amino-6-carboxy-3-methoxyphenolate
PubChem CID54719036
Molecular FormulaC8H8NO4-
Molecular Weight182.16 g/mol
Exact Mass182.05
IUPAC Name2-amino-6-carboxy-3-methoxyphenolate
SMILESCOc1ccc(C(=O)O)c([O-])c1N
InChIInChI=1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)/p-1
InChIKeyGLNDMRAULQPRMT-UHFFFAOYSA-M
XLogP0.05
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-carboxy-3-methoxyphenolate?
The IUPAC name of 2-amino-6-carboxy-3-methoxyphenolate (CID 54719036) is 2-amino-6-carboxy-3-methoxyphenolate.
What is the SMILES notation for 2-amino-6-carboxy-3-methoxyphenolate?
The canonical SMILES for 2-amino-6-carboxy-3-methoxyphenolate is COc1ccc(C(=O)O)c([O-])c1N.
What is the InChIKey of 2-amino-6-carboxy-3-methoxyphenolate?
The InChIKey is GLNDMRAULQPRMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-amino-6-carboxy-3-methoxyphenolate?
2-amino-6-carboxy-3-methoxyphenolate has a molecular weight of 182.16 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-carboxy-3-methoxyphenolate is sourced from PubChem (CID 54719036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).