2-carboxy-4,5-dimethoxyphenolate

C9H9O5- — CID 86306376

IUPAC2-carboxy-4,5-dimethoxyphenolate
SMILESCOc1cc([O-])c(C(=O)O)cc1OC
InChIInChI=1S/C9H10O5/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4,10H,1-2H3,(H,11,12)/p-1
InChIKeyRUBXSZYVSFYJQR-UHFFFAOYSA-M
MW197.17 g/mol
LogP0.48
Rot. Bonds3

About 2-carboxy-4,5-dimethoxyphenolate

2-carboxy-4,5-dimethoxyphenolate (PubChem CID 86306376) has the molecular formula C9H9O5- and a molecular weight of 197.17 g/mol. Its IUPAC name is 2-carboxy-4,5-dimethoxyphenolate.

Molecular Properties

Compound Name2-carboxy-4,5-dimethoxyphenolate
PubChem CID86306376
Molecular FormulaC9H9O5-
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Name2-carboxy-4,5-dimethoxyphenolate
SMILESCOc1cc([O-])c(C(=O)O)cc1OC
InChIInChI=1S/C9H10O5/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4,10H,1-2H3,(H,11,12)/p-1
InChIKeyRUBXSZYVSFYJQR-UHFFFAOYSA-M
XLogP0.48
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
2-hydrazinyl-4,5-dimethoxybenzoic acid;hydrochloride
CID 170985236
2-(2-fluoropropan-2-yl)-4,5-dimethoxybenzoic acid
CID 84703270
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
CID 171375610
CID 171375610
2-(3,5-dimethoxyphenoxy)-4,5-dimethoxybenzoic acid
CID 141247390
2-carboxy-4,5-dimethoxybenzenediazonium chloride
CID 13163159
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
2-carboxy-5-methylphenolate
CID 54675829

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4,5-dimethoxyphenolate?
The IUPAC name of 2-carboxy-4,5-dimethoxyphenolate (CID 86306376) is 2-carboxy-4,5-dimethoxyphenolate.
What is the SMILES notation for 2-carboxy-4,5-dimethoxyphenolate?
The canonical SMILES for 2-carboxy-4,5-dimethoxyphenolate is COc1cc([O-])c(C(=O)O)cc1OC.
What is the InChIKey of 2-carboxy-4,5-dimethoxyphenolate?
The InChIKey is RUBXSZYVSFYJQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O5/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4,10H,1-2H3,(H,11,12)/p-1.
What are the key properties of 2-carboxy-4,5-dimethoxyphenolate?
2-carboxy-4,5-dimethoxyphenolate has a molecular weight of 197.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4,5-dimethoxyphenolate is sourced from PubChem (CID 86306376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).