sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate

C9H7ClNNaO3 — CID 156875975

IUPACsodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate
SMILESO=C([O-])C1(c2ncccc2Cl)COC1.[Na+]
InChIInChI=1S/C9H8ClNO3.Na/c10-6-2-1-3-11-7(6)9(8(12)13)4-14-5-9;/h1-3H,4-5H2,(H,12,13);/q;+1/p-1
InChIKeyGKXJCZQQCLOWHI-UHFFFAOYSA-M
MW235.60 g/mol
LogP-3.24
Rot. Bonds2

About sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate

sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate (PubChem CID 156875975) has the molecular formula C9H7ClNNaO3 and a molecular weight of 235.60 g/mol. Its IUPAC name is sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate.

Molecular Properties

Compound Namesodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate
PubChem CID156875975
Molecular FormulaC9H7ClNNaO3
Molecular Weight235.60 g/mol
Exact Mass235.00
IUPAC Namesodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate
SMILESO=C([O-])C1(c2ncccc2Cl)COC1.[Na+]
InChIInChI=1S/C9H8ClNO3.Na/c10-6-2-1-3-11-7(6)9(8(12)13)4-14-5-9;/h1-3H,4-5H2,(H,12,13);/q;+1/p-1
InChIKeyGKXJCZQQCLOWHI-UHFFFAOYSA-M
XLogP-3.24
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.60
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-pyridinyl)cyclopropan-1-ol
CID 174048880
[3-(3-chloro-2-pyridinyl)oxetan-3-yl]-[2-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 164872317
[3-(3-chloro-2-pyridinyl)oxetan-3-yl]-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 164872218
lithium 2-(3-chloro-2-pyridinyl)acetate
CID 133054150
3-chloropyridine-2-carbonyl chloride
CID 45081497
[1-(3-chloro-2-pyridinyl)cyclopentyl]methanamine
CID 96865669
diazanium;3-chloropyridine-2-carboxylate;ethanolate
CID 141333472
3-chloro-2-methylpyridine;formaldehyde
CID 175449044
1-(2-chloro-6-fluorophenyl)cyclopentane-1-carboxylate
CID 7678896
4-[(3-chloro-2-pyridinyl)amino]oxolan-3-ol
CID 130727372
3-chloro-2-(oxetan-3-ylmethylsulfanyl)pyridine
CID 131182823
ethyl 5-(3-chloro-2-pyridinyl)-5-hydroxypyrazolidine-3-carboxylate
CID 175390289

Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate?
The IUPAC name of sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate (CID 156875975) is sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate.
What is the SMILES notation for sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate?
The canonical SMILES for sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate is O=C([O-])C1(c2ncccc2Cl)COC1.[Na+].
What is the InChIKey of sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate?
The InChIKey is GKXJCZQQCLOWHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClNO3.Na/c10-6-2-1-3-11-7(6)9(8(12)13)4-14-5-9;/h1-3H,4-5H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate?
sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate has a molecular weight of 235.60 g/mol, XLogP of -3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-chloro-2-pyridinyl)oxetane-3-carboxylate is sourced from PubChem (CID 156875975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).