[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H12ClNO5 — CID 5185679

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12ClNO5/c17-15-11(2-1-5-18-15)16(20)23-9-12(19)10-3-4-13-14(8-10)22-7-6-21-13/h1-5,8H,6-7,9H2
InChIKeyLXBKGUVQVJKDQF-UHFFFAOYSA-N
MW333.73 g/mol
LogP2.55
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 5185679) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID5185679
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12ClNO5/c17-15-11(2-1-5-18-15)16(20)23-9-12(19)10-3-4-13-14(8-10)22-7-6-21-13/h1-5,8H,6-7,9H2
InChIKeyLXBKGUVQVJKDQF-UHFFFAOYSA-N
XLogP2.55
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-Formyl-2-methoxyphenyl pyridine-3-carboxylate
CID 889780
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
2-(2,5-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2411025
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2435626
ST51003480
CID 5336233
3-[5-(3-Cyclopentyloxy-4-methoxy-phenyl)-furan-2-yl]-pyridine
CID 44339585
Nicotinic acid 3-chloro-4-oxo-4H-chromen-7-yl ester
CID 734291
2-(2,4-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2456432
6-Chloronicotinic acid [5-bromo-6,8-diketo-3-(4-methoxyphenyl)-7-methyl-isochromen-7-yl] ester
CID 16745580
(3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193623
(3Z)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193625

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 5185679) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is LXBKGUVQVJKDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c17-15-11(2-1-5-18-15)16(20)23-9-12(19)10-3-4-13-14(8-10)22-7-6-21-13/h1-5,8H,6-7,9H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 333.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 5185679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).