lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate

C19H19LiN2O6 — CID 158915080

IUPAClithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
SMILESCOC(=O)c1ccc(C#N)cc1C.Cc1cc(C#N)ccc1C(=O)O.O.[Li+].[OH-]
InChIInChI=1S/C10H9NO2.C9H7NO2.Li.2H2O/c1-7-5-8(6-11)3-4-9(7)10(12)13-2;1-6-4-7(5-10)2-3-8(6)9(11)12;;;/h3-5H,1-2H3;2-4H,1H3,(H,11,12);;2*1H2/q;;+1;;/p-1
InChIKeyWWMCCOYXWNYCJH-UHFFFAOYSA-M
MW378.31 g/mol
LogP-0.78
Rot. Bonds2

About lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate

lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate (PubChem CID 158915080) has the molecular formula C19H19LiN2O6 and a molecular weight of 378.31 g/mol. Its IUPAC name is lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
PubChem CID158915080
Molecular FormulaC19H19LiN2O6
Molecular Weight378.31 g/mol
Exact Mass378.14
IUPAC Namelithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
SMILESCOC(=O)c1ccc(C#N)cc1C.Cc1cc(C#N)ccc1C(=O)O.O.[Li+].[OH-]
InChIInChI=1S/C10H9NO2.C9H7NO2.Li.2H2O/c1-7-5-8(6-11)3-4-9(7)10(12)13-2;1-6-4-7(5-10)2-3-8(6)9(11)12;;;/h3-5H,1-2H3;2-4H,1H3,(H,11,12);;2*1H2/q;;+1;;/p-1
InChIKeyWWMCCOYXWNYCJH-UHFFFAOYSA-M
XLogP-0.78
TPSA172.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-ethynyl-2-methylbenzoate
CID 22125950
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
(2-aminoacetyl) 4-cyano-2-methylbenzoate
CID 175305017
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
4-cyano-2-(methylamino)benzoic acid
CID 130869011
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
CID 143665853

Frequently Asked Questions

What is the IUPAC name of lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate?
The IUPAC name of lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate (CID 158915080) is lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate.
What is the SMILES notation for lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate?
The canonical SMILES for lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate is COC(=O)c1ccc(C#N)cc1C.Cc1cc(C#N)ccc1C(=O)O.O.[Li+].[OH-].
What is the InChIKey of lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate?
The InChIKey is WWMCCOYXWNYCJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO2.C9H7NO2.Li.2H2O/c1-7-5-8(6-11)3-4-9(7)10(12)13-2;1-6-4-7(5-10)2-3-8(6)9(11)12;;;/h3-5H,1-2H3;2-4H,1H3,(H,11,12);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate?
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate has a molecular weight of 378.31 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate is sourced from PubChem (CID 158915080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).