2-carboxy-5-methylphenolate

C8H7O3- — CID 54675829

IUPAC2-carboxy-5-methylphenolate
SMILESCc1ccc(C(=O)O)c([O-])c1
InChIInChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1
InChIKeyNJESAXZANHETJV-UHFFFAOYSA-M
MW151.14 g/mol
LogP0.77
Rot. Bonds1

About 2-carboxy-5-methylphenolate

2-carboxy-5-methylphenolate (PubChem CID 54675829) has the molecular formula C8H7O3- and a molecular weight of 151.14 g/mol. Its IUPAC name is 2-carboxy-5-methylphenolate.

Molecular Properties

Compound Name2-carboxy-5-methylphenolate
PubChem CID54675829
Molecular FormulaC8H7O3-
Molecular Weight151.14 g/mol
Exact Mass151.04
IUPAC Name2-carboxy-5-methylphenolate
SMILESCc1ccc(C(=O)O)c([O-])c1
InChIInChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1
InChIKeyNJESAXZANHETJV-UHFFFAOYSA-M
XLogP0.77
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-iodo-4-methylbenzoic acid
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2-bromo-4-methylbenzoic acid;ethane
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2-ethyl-4-methylbenzoic acid
CID 19886963
cesium 5-amino-2-carboxyphenolate
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4-methyl-2-(3-methylpyrazol-1-yl)benzoic acid
CID 62702386
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid
CID 55107664
2-carboxy-4,5-dimethoxyphenolate
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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-methylphenolate?
The IUPAC name of 2-carboxy-5-methylphenolate (CID 54675829) is 2-carboxy-5-methylphenolate.
What is the SMILES notation for 2-carboxy-5-methylphenolate?
The canonical SMILES for 2-carboxy-5-methylphenolate is Cc1ccc(C(=O)O)c([O-])c1.
What is the InChIKey of 2-carboxy-5-methylphenolate?
The InChIKey is NJESAXZANHETJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1.
What are the key properties of 2-carboxy-5-methylphenolate?
2-carboxy-5-methylphenolate has a molecular weight of 151.14 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-methylphenolate is sourced from PubChem (CID 54675829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).