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

C14H10Cl2NNaO2 — CID 4038

IUPACsodium 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C14H11Cl2NO2.Na/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);/q;+1/p-1
InChIKeyOGPIIGMUPMPMNT-UHFFFAOYSA-M
MW318.14 g/mol
LogP0.41
Rot. Bonds3

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

sodium 2-(2,6-dichloro-3-methylanilino)benzoate (PubChem CID 4038) has the molecular formula C14H10Cl2NNaO2 and a molecular weight of 318.14 g/mol. Its IUPAC name is sodium 2-(2,6-dichloro-3-methylanilino)benzoate.

Molecular Properties

Compound Namesodium 2-(2,6-dichloro-3-methylanilino)benzoate
PubChem CID4038
Molecular FormulaC14H10Cl2NNaO2
Molecular Weight318.14 g/mol
Exact Mass317.00
IUPAC Namesodium 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C14H11Cl2NO2.Na/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);/q;+1/p-1
InChIKeyOGPIIGMUPMPMNT-UHFFFAOYSA-M
XLogP0.41
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,6-dichloro-3-methylanilino)benzoate?
The IUPAC name of sodium 2-(2,6-dichloro-3-methylanilino)benzoate (CID 4038) is sodium 2-(2,6-dichloro-3-methylanilino)benzoate.
What is the SMILES notation for sodium 2-(2,6-dichloro-3-methylanilino)benzoate?
The canonical SMILES for sodium 2-(2,6-dichloro-3-methylanilino)benzoate is Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+].
What is the InChIKey of sodium 2-(2,6-dichloro-3-methylanilino)benzoate?
The InChIKey is OGPIIGMUPMPMNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11Cl2NO2.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-(2,6-dichloro-3-methylanilino)benzoate?
sodium 2-(2,6-dichloro-3-methylanilino)benzoate has a molecular weight of 318.14 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 is sourced from PubChem (CID 4038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).