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Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide

C21H23Br2LiN2O7 — CID 158853348

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAClithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide
SMILESCOC(=O)CNC(=O)c1cccc(Br)c1C.Cc1c(Br)cccc1C(=O)NCC(=O)O.[Li+].[OH-]
InChIInChI=1S/C11H12BrNO3.C10H10BrNO3.Li.H2O/c1-7-8(4-3-5-9(7)12)11(15)13-6-10(14)16-2;1-6-7(3-2-4-8(6)11)10(15)12-5-9(13)14;;/h3-5H,6H2,1-2H3,(H,13,15);2-4H,5H2,1H3,(H,12,15)(H,13,14);;1H2/q;;+1;/p-1
InChIKeyIZSVAZBTKHGDOV-UHFFFAOYSA-M
MW582.17 g/mol
LogP0.06
Rot. Bonds6

About Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide

Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide (PubChem CID 158853348) has the molecular formula C21H23Br2LiN2O7 and a molecular weight of 582.17 g/mol. Its IUPAC name is lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide.

Molecular Properties

Compound NameLithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide
PubChem CID158853348
Molecular FormulaC21H23Br2LiN2O7
Molecular Weight582.17 g/mol
Exact Mass580.00
IUPAC Namelithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide
SMILESCOC(=O)CNC(=O)c1cccc(Br)c1C.Cc1c(Br)cccc1C(=O)NCC(=O)O.[Li+].[OH-]
InChIInChI=1S/C11H12BrNO3.C10H10BrNO3.Li.H2O/c1-7-8(4-3-5-9(7)12)11(15)13-6-10(14)16-2;1-6-7(3-2-4-8(6)11)10(15)12-5-9(13)14;;/h3-5H,6H2,1-2H3,(H,13,15);2-4H,5H2,1H3,(H,12,15)(H,13,14);;1H2/q;;+1;/p-1
InChIKeyIZSVAZBTKHGDOV-UHFFFAOYSA-M
XLogP0.06
TPSA151.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.17
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide?
The IUPAC name of Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide (CID 158853348) is lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide.
What is the SMILES notation for Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide?
The canonical SMILES for Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide is COC(=O)CNC(=O)c1cccc(Br)c1C.Cc1c(Br)cccc1C(=O)NCC(=O)O.[Li+].[OH-].
What is the InChIKey of Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide?
The InChIKey is IZSVAZBTKHGDOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12BrNO3.C10H10BrNO3.Li.H2O/c1-7-8(4-3-5-9(7)12)11(15)13-6-10(14)16-2;1-6-7(3-2-4-8(6)11)10(15)12-5-9(13)14;;/h3-5H,6H2,1-2H3,(H,13,15);2-4H,5H2,1H3,(H,12,15)(H,13,14);;1H2/q;;+1;/p-1.
What are the key properties of Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide?
Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide has a molecular weight of 582.17 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide is sourced from PubChem (CID 158853348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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