2-amino-6-carboxy-3-hydroxyphenolate

C7H6NO4- — CID 152754777

IUPAC2-amino-6-carboxy-3-hydroxyphenolate
SMILESNc1c(O)ccc(C(=O)O)c1[O-]
InChIInChI=1S/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)/p-1
InChIKeyGBAYSGRTRJSJIK-UHFFFAOYSA-M
MW168.13 g/mol
LogP-0.25
Rot. Bonds1

About 2-amino-6-carboxy-3-hydroxyphenolate

2-amino-6-carboxy-3-hydroxyphenolate (PubChem CID 152754777) has the molecular formula C7H6NO4- and a molecular weight of 168.13 g/mol. Its IUPAC name is 2-amino-6-carboxy-3-hydroxyphenolate.

Molecular Properties

Compound Name2-amino-6-carboxy-3-hydroxyphenolate
PubChem CID152754777
Molecular FormulaC7H6NO4-
Molecular Weight168.13 g/mol
Exact Mass168.03
IUPAC Name2-amino-6-carboxy-3-hydroxyphenolate
SMILESNc1c(O)ccc(C(=O)O)c1[O-]
InChIInChI=1S/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)/p-1
InChIKeyGBAYSGRTRJSJIK-UHFFFAOYSA-M
XLogP-0.25
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-carboxy-3-hydroxyphenolate?
The IUPAC name of 2-amino-6-carboxy-3-hydroxyphenolate (CID 152754777) is 2-amino-6-carboxy-3-hydroxyphenolate.
What is the SMILES notation for 2-amino-6-carboxy-3-hydroxyphenolate?
The canonical SMILES for 2-amino-6-carboxy-3-hydroxyphenolate is Nc1c(O)ccc(C(=O)O)c1[O-].
What is the InChIKey of 2-amino-6-carboxy-3-hydroxyphenolate?
The InChIKey is GBAYSGRTRJSJIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)/p-1.
What are the key properties of 2-amino-6-carboxy-3-hydroxyphenolate?
2-amino-6-carboxy-3-hydroxyphenolate has a molecular weight of 168.13 g/mol, XLogP of -0.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-carboxy-3-hydroxyphenolate is sourced from PubChem (CID 152754777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).