lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate

C11H11ClLiNO3 — CID 163206826

IUPAClithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate
SMILESO=C([O-])c1cccc(N2CC(CO)C2)c1Cl.[Li+]
InChIInChI=1S/C11H12ClNO3.Li/c12-10-8(11(15)16)2-1-3-9(10)13-4-7(5-13)6-14;/h1-3,7,14H,4-6H2,(H,15,16);/q;+1/p-1
InChIKeyOOQOGFDYFUJKKZ-UHFFFAOYSA-M
MW247.61 g/mol
LogP-2.86
Rot. Bonds3

About lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate

lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate (PubChem CID 163206826) has the molecular formula C11H11ClLiNO3 and a molecular weight of 247.61 g/mol. Its IUPAC name is lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate.

Molecular Properties

Compound Namelithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate
PubChem CID163206826
Molecular FormulaC11H11ClLiNO3
Molecular Weight247.61 g/mol
Exact Mass247.06
IUPAC Namelithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate
SMILESO=C([O-])c1cccc(N2CC(CO)C2)c1Cl.[Li+]
InChIInChI=1S/C11H12ClNO3.Li/c12-10-8(11(15)16)2-1-3-9(10)13-4-7(5-13)6-14;/h1-3,7,14H,4-6H2,(H,15,16);/q;+1/p-1
InChIKeyOOQOGFDYFUJKKZ-UHFFFAOYSA-M
XLogP-2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.61
LogP ≤ 5-2.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid
CID 163206835
potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
CID 156863444
lithium 2-chloro-3-(2-oxoimidazolidin-1-yl)benzoate
CID 163206791
(2-amino-3-chlorophenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107210913
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
2-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590389
1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662057
2-methyl-3-(3-propylazetidin-1-yl)benzoic acid
CID 79694658
1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone
CID 67532477
1-[2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 112692568

Frequently Asked Questions

What is the IUPAC name of lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate?
The IUPAC name of lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate (CID 163206826) is lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate.
What is the SMILES notation for lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate?
The canonical SMILES for lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate is O=C([O-])c1cccc(N2CC(CO)C2)c1Cl.[Li+].
What is the InChIKey of lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate?
The InChIKey is OOQOGFDYFUJKKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12ClNO3.Li/c12-10-8(11(15)16)2-1-3-9(10)13-4-7(5-13)6-14;/h1-3,7,14H,4-6H2,(H,15,16);/q;+1/p-1.
What are the key properties of lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate?
lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate has a molecular weight of 247.61 g/mol, XLogP of -2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate is sourced from PubChem (CID 163206826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).