(2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate

C13H13NO2 — CID 145095209

IUPAC(2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1CC=CC=C1c1ccccn1
InChIInChI=1S/C13H13NO2/c1-10(15)16-13-8-3-2-6-11(13)12-7-4-5-9-14-12/h2-7,9,13H,8H2,1H3
InChIKeyXCKXWBLVVWWIDK-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.36
Rot. Bonds2

About (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate

(2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 145095209) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID145095209
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1CC=CC=C1c1ccccn1
InChIInChI=1S/C13H13NO2/c1-10(15)16-13-8-3-2-6-11(13)12-7-4-5-9-14-12/h2-7,9,13H,8H2,1H3
InChIKeyXCKXWBLVVWWIDK-UHFFFAOYSA-N
XLogP2.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane
CID 144615797
2-phenylpyridine;propan-2-one
CID 174845023
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate
CID 102277496
calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine
CID 173092020
2-cyclohexa-1,3-dien-1-ylpyridine;ethane
CID 177335848
cobalt(2+);3-deuterio-2-pyridin-2-ylpyridine;diacetate
CID 175778611
iridium;2-pyridin-2-ylpyridine;ruthenium
CID 174707743
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
methyl 3-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 89070674
spiro[1,2,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl acetate
CID 156687812

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate (CID 145095209) is (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1CC=CC=C1c1ccccn1.
What is the InChIKey of (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is XCKXWBLVVWWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-10(15)16-13-8-3-2-6-11(13)12-7-4-5-9-14-12/h2-7,9,13H,8H2,1H3.
What are the key properties of (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate?
(2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 215.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 145095209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).