2-amino-3-carboxy-6-methylphenolate

C8H8NO3- — CID 54691710

IUPAC2-amino-3-carboxy-6-methylphenolate
SMILESCc1ccc(C(=O)O)c(N)c1[O-]
InChIInChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1
InChIKeyOYZONAXDAWHDMN-UHFFFAOYSA-M
MW166.16 g/mol
LogP0.35
Rot. Bonds1

About 2-amino-3-carboxy-6-methylphenolate

2-amino-3-carboxy-6-methylphenolate (PubChem CID 54691710) has the molecular formula C8H8NO3- and a molecular weight of 166.16 g/mol. Its IUPAC name is 2-amino-3-carboxy-6-methylphenolate.

Molecular Properties

Compound Name2-amino-3-carboxy-6-methylphenolate
PubChem CID54691710
Molecular FormulaC8H8NO3-
Molecular Weight166.16 g/mol
Exact Mass166.05
IUPAC Name2-amino-3-carboxy-6-methylphenolate
SMILESCc1ccc(C(=O)O)c(N)c1[O-]
InChIInChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1
InChIKeyOYZONAXDAWHDMN-UHFFFAOYSA-M
XLogP0.35
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 50.35
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-methylbenzoic acid;azane
CID 69400013
dipotassium;benzene-1,2,3,4-tetramine;3,6-dicarboxybenzene-1,2-diolate
CID 66739034
2-amino-3-methyl-4-sulfanylbenzoic acid
CID 174249860
3,6-dicarboxybenzene-1,2-diolate;manganese(2+)
CID 67068164
3-carboxy-4-methylphenolate
CID 54720119
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
2-amino-3-methoxyterephthalic acid
CID 132516468
2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid
CID 121470847
2,3-dimethylterephthalic acid
CID 158313107
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
8-amino-2-methylquinoline-7-carboxylic acid
CID 62953271

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-carboxy-6-methylphenolate?
The IUPAC name of 2-amino-3-carboxy-6-methylphenolate (CID 54691710) is 2-amino-3-carboxy-6-methylphenolate.
What is the SMILES notation for 2-amino-3-carboxy-6-methylphenolate?
The canonical SMILES for 2-amino-3-carboxy-6-methylphenolate is Cc1ccc(C(=O)O)c(N)c1[O-].
What is the InChIKey of 2-amino-3-carboxy-6-methylphenolate?
The InChIKey is OYZONAXDAWHDMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-amino-3-carboxy-6-methylphenolate?
2-amino-3-carboxy-6-methylphenolate has a molecular weight of 166.16 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-carboxy-6-methylphenolate is sourced from PubChem (CID 54691710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).