2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate

C16H11NO5 — CID 147912935

IUPAC2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(OCCc1ccccn1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C16H11NO5/c18-14(21-8-6-11-3-1-2-7-17-11)10-4-5-12-13(9-10)16(20)22-15(12)19/h1-5,7,9H,6,8H2
InChIKeyIGMNPWSULUCSHO-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.79
Rot. Bonds4

About 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate

2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 147912935) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID147912935
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(OCCc1ccccn1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C16H11NO5/c18-14(21-8-6-11-3-1-2-7-17-11)10-4-5-12-13(9-10)16(20)22-15(12)19/h1-5,7,9H,6,8H2
InChIKeyIGMNPWSULUCSHO-UHFFFAOYSA-N
XLogP1.79
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
2-pyridin-2-ylethyl pyrimidine-5-carboxylate
CID 141091460
3-pyridin-2-ylpropyl benzoate
CID 13206388
6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid
CID 59221267
2-pyridin-2-ylethyl 2-aminobenzoate
CID 61323549
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018
2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate
CID 130399793
2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 171439229
2-pyridin-2-ylethyl 2-sulfanylacetate
CID 71772265
[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 163483270
[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 22949761

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate (CID 147912935) is 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(OCCc1ccccn1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is IGMNPWSULUCSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-14(21-8-6-11-3-1-2-7-17-11)10-4-5-12-13(9-10)16(20)22-15(12)19/h1-5,7,9H,6,8H2.
What are the key properties of 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 147912935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).