lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide

C26H31B2Cl2LiN2O13 — CID 159487426

IUPAClithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
SMILESCCOC(=O)CC1OB(O)c2cc(OC(=O)N(C)C)cc(Cl)c21.CN(C)C(=O)Oc1cc(Cl)c2c(c1)B(O)OC2CC(=O)O.[Li+].[OH-]
InChIInChI=1S/C14H17BClNO6.C12H13BClNO6.Li.H2O/c1-4-21-12(18)7-11-13-9(15(20)23-11)5-8(6-10(13)16)22-14(19)17(2)3;1-15(2)12(18)20-6-3-7-11(8(14)4-6)9(5-10(16)17)21-13(7)19;;/h5-6,11,20H,4,7H2,1-3H3;3-4,9,19H,5H2,1-2H3,(H,16,17);;1H2/q;;+1;/p-1
InChIKeyLXTHOBFKZBSVPH-UHFFFAOYSA-M
MW679.01 g/mol
LogP-1.43
Rot. Bonds7

About lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide

lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide (PubChem CID 159487426) has the molecular formula C26H31B2Cl2LiN2O13 and a molecular weight of 679.01 g/mol. Its IUPAC name is lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
PubChem CID159487426
Molecular FormulaC26H31B2Cl2LiN2O13
Molecular Weight679.01 g/mol
Exact Mass678.15
IUPAC Namelithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
SMILESCCOC(=O)CC1OB(O)c2cc(OC(=O)N(C)C)cc(Cl)c21.CN(C)C(=O)Oc1cc(Cl)c2c(c1)B(O)OC2CC(=O)O.[Li+].[OH-]
InChIInChI=1S/C14H17BClNO6.C12H13BClNO6.Li.H2O/c1-4-21-12(18)7-11-13-9(15(20)23-11)5-8(6-10(13)16)22-14(19)17(2)3;1-15(2)12(18)20-6-3-7-11(8(14)4-6)9(5-10(16)17)21-13(7)19;;/h5-6,11,20H,4,7H2,1-3H3;3-4,9,19H,5H2,1-2H3,(H,16,17);;1H2/q;;+1;/p-1
InChIKeyLXTHOBFKZBSVPH-UHFFFAOYSA-M
XLogP-1.43
TPSA211.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide?
The IUPAC name of lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide (CID 159487426) is lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide.
What is the SMILES notation for lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide?
The canonical SMILES for lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide is CCOC(=O)CC1OB(O)c2cc(OC(=O)N(C)C)cc(Cl)c21.CN(C)C(=O)Oc1cc(Cl)c2c(c1)B(O)OC2CC(=O)O.[Li+].[OH-].
What is the InChIKey of lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide?
The InChIKey is LXTHOBFKZBSVPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17BClNO6.C12H13BClNO6.Li.H2O/c1-4-21-12(18)7-11-13-9(15(20)23-11)5-8(6-10(13)16)22-14(19)17(2)3;1-15(2)12(18)20-6-3-7-11(8(14)4-6)9(5-10(16)17)21-13(7)19;;/h5-6,11,20H,4,7H2,1-3H3;3-4,9,19H,5H2,1-2H3,(H,16,17);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide?
lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide has a molecular weight of 679.01 g/mol, XLogP of -1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide is sourced from PubChem (CID 159487426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).