[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate

C15H13NO5 — CID 91570647

IUPAC[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate
SMILESCC(=O)Oc1ccccc1C(O)OC(=O)c1cccnc1
InChIInChI=1S/C15H13NO5/c1-10(17)20-13-7-3-2-6-12(13)15(19)21-14(18)11-5-4-8-16-9-11/h2-9,15,19H,1H3
InChIKeyDBILDOQNCRSADT-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.85
Rot. Bonds4

About [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate

[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate (PubChem CID 91570647) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate
PubChem CID91570647
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate
SMILESCC(=O)Oc1ccccc1C(O)OC(=O)c1cccnc1
InChIInChI=1S/C15H13NO5/c1-10(17)20-13-7-3-2-6-12(13)15(19)21-14(18)11-5-4-8-16-9-11/h2-9,15,19H,1H3
InChIKeyDBILDOQNCRSADT-UHFFFAOYSA-N
XLogP1.85
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
CID 44622730
[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate
CID 143928369
(111C)methyl pyridine-3-carboxylate
CID 11309537
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
(propan-2-ylamino) pyridine-3-carboxylate
CID 144881639
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
CID 29237
[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
CID 2895243
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 8647503
2-oxopropyl pyridine-3-carboxylate
CID 69192363

Frequently Asked Questions

What is the IUPAC name of [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate?
The IUPAC name of [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate (CID 91570647) is [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate.
What is the SMILES notation for [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate?
The canonical SMILES for [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate is CC(=O)Oc1ccccc1C(O)OC(=O)c1cccnc1.
What is the InChIKey of [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate?
The InChIKey is DBILDOQNCRSADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10(17)20-13-7-3-2-6-12(13)15(19)21-14(18)11-5-4-8-16-9-11/h2-9,15,19H,1H3.
What are the key properties of [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate?
[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate has a molecular weight of 287.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate is sourced from PubChem (CID 91570647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).