2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)

C21H20N2O8 — CID 139146294

IUPAC2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)
SMILESCOC(=O)c1cccnc1.COC(=O)c1cccnc1.O=C(O)c1cc(O)ccc1O
InChIInChI=1S/2C7H7NO2.C7H6O4/c2*1-10-7(9)6-3-2-4-8-5-6;8-4-1-2-6(9)5(3-4)7(10)11/h2*2-5H,1H3;1-3,8-9H,(H,10,11)
InChIKeyONRXZTYUHXULNE-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.53
Rot. Bonds3

About 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)

2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate) (PubChem CID 139146294) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate).

Molecular Properties

Compound Name2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)
PubChem CID139146294
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)
SMILESCOC(=O)c1cccnc1.COC(=O)c1cccnc1.O=C(O)c1cc(O)ccc1O
InChIInChI=1S/2C7H7NO2.C7H6O4/c2*1-10-7(9)6-3-2-4-8-5-6;8-4-1-2-6(9)5(3-4)7(10)11/h2*2-5H,1H3;1-3,8-9H,(H,10,11)
InChIKeyONRXZTYUHXULNE-UHFFFAOYSA-N
XLogP2.53
TPSA156.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(111C)methyl pyridine-3-carboxylate
CID 11309537
CID 22254315
CID 22254315
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539
2,5-dihydroxybenzoic acid;methanol
CID 174970806
(4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid
CID 163451120
methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole
CID 161014753
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
2,5-dihydroxy-N-pyridin-3-ylbenzamide
CID 113347059
strontium;2,5-dihydroxybenzoic acid;hydride
CID 173389066
2,5-dihydroxy-3-methylbenzoic acid;methyl 2,5-dihydroxybenzoate
CID 175706172
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
2,5-dihydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 103891645

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)?
The IUPAC name of 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate) (CID 139146294) is 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate).
What is the SMILES notation for 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)?
The canonical SMILES for 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate) is COC(=O)c1cccnc1.COC(=O)c1cccnc1.O=C(O)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)?
The InChIKey is ONRXZTYUHXULNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO2.C7H6O4/c2*1-10-7(9)6-3-2-4-8-5-6;8-4-1-2-6(9)5(3-4)7(10)11/h2*2-5H,1H3;1-3,8-9H,(H,10,11).
What are the key properties of 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)?
2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate) has a molecular weight of 428.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate) is sourced from PubChem (CID 139146294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).