sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate

C14H12Cl2NNaO3 — CID 23663959

IUPACsodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
SMILESCc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]
InChIInChI=1S/C14H11Cl2NO2.Na.H2O/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;;/h2-7,17H,1H3,(H,18,19);;1H2/q;+1;/p-1
InChIKeyQHJLLDJTVQAFAN-UHFFFAOYSA-M
MW336.15 g/mol
LogP-0.41
Rot. Bonds3

About sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate

sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate (PubChem CID 23663959) has the molecular formula C14H12Cl2NNaO3 and a molecular weight of 336.15 g/mol. Its IUPAC name is sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate.

Molecular Properties

Compound Namesodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
PubChem CID23663959
Molecular FormulaC14H12Cl2NNaO3
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Namesodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
SMILESCc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]
InChIInChI=1S/C14H11Cl2NO2.Na.H2O/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;;/h2-7,17H,1H3,(H,18,19);;1H2/q;+1;/p-1
InChIKeyQHJLLDJTVQAFAN-UHFFFAOYSA-M
XLogP-0.41
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426
N-[1-[2-(2,6-dichloro-3-methylanilino)phenyl]ethylidene]hydroxylamine
CID 86744462
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
2-(2,6-dichloro-3-methylanilino)benzenethiol
CID 137454964
[2-(2,6-dichloro-3-methylanilino)phenyl]methanol
CID 15027375
copper bis(2-(3-chloro-2-methylanilino)benzoate)
CID 132532819

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate?
The IUPAC name of sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate (CID 23663959) is sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate.
What is the SMILES notation for sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate?
The canonical SMILES for sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate is Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+].
What is the InChIKey of sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate?
The InChIKey is QHJLLDJTVQAFAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11Cl2NO2.Na.H2O/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;;/h2-7,17H,1H3,(H,18,19);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate?
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate has a molecular weight of 336.15 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate is sourced from PubChem (CID 23663959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).