oxan-2-ylmethyl 6-chloropyridine-2-carboxylate

C12H14ClNO3 — CID 55219420

IUPACoxan-2-ylmethyl 6-chloropyridine-2-carboxylate
SMILESO=C(OCC1CCCCO1)c1cccc(Cl)n1
InChIInChI=1S/C12H14ClNO3/c13-11-6-3-5-10(14-11)12(15)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2
InChIKeyGRHFTWFXJRCIJS-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.46
Rot. Bonds3

About oxan-2-ylmethyl 6-chloropyridine-2-carboxylate

oxan-2-ylmethyl 6-chloropyridine-2-carboxylate (PubChem CID 55219420) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is oxan-2-ylmethyl 6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 6-chloropyridine-2-carboxylate
PubChem CID55219420
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameoxan-2-ylmethyl 6-chloropyridine-2-carboxylate
SMILESO=C(OCC1CCCCO1)c1cccc(Cl)n1
InChIInChI=1S/C12H14ClNO3/c13-11-6-3-5-10(14-11)12(15)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2
InChIKeyGRHFTWFXJRCIJS-UHFFFAOYSA-N
XLogP2.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-ylmethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498619
6-chloro-N-methyl-N-(oxan-2-ylmethyl)pyridine-2-carboxamide
CID 55052209
oxolan-2-ylmethyl 2,6-dichloropyridine-4-carboxylate
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oxan-2-ylmethyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599251
oxolan-2-ylmethyl 2-chloropyridine-4-carboxylate
CID 60704497
6-(oxan-2-ylmethoxy)pyridine-2-carboxylic acid
CID 53256658
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 60599239
oxolan-2-ylmethyl 3-aminopyridine-2-carboxylate
CID 103993274
oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271843
(6-chloro-2-pyridinyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 62232904
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 6-chloropyridine-2-carboxylate?
The IUPAC name of oxan-2-ylmethyl 6-chloropyridine-2-carboxylate (CID 55219420) is oxan-2-ylmethyl 6-chloropyridine-2-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 6-chloropyridine-2-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 6-chloropyridine-2-carboxylate is O=C(OCC1CCCCO1)c1cccc(Cl)n1.
What is the InChIKey of oxan-2-ylmethyl 6-chloropyridine-2-carboxylate?
The InChIKey is GRHFTWFXJRCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-11-6-3-5-10(14-11)12(15)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2.
What are the key properties of oxan-2-ylmethyl 6-chloropyridine-2-carboxylate?
oxan-2-ylmethyl 6-chloropyridine-2-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 6-chloropyridine-2-carboxylate is sourced from PubChem (CID 55219420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).