sodium 2-(2,3-dimethylanilino)-3-methylbenzoate

C16H16NNaO2 — CID 23680214

IUPACsodium 2-(2,3-dimethylanilino)-3-methylbenzoate
SMILESCc1cccc(Nc2c(C)cccc2C(=O)[O-])c1C.[Na+]
InChIInChI=1S/C16H17NO2.Na/c1-10-6-5-9-14(12(10)3)17-15-11(2)7-4-8-13(15)16(18)19;/h4-9,17H,1-3H3,(H,18,19);/q;+1/p-1
InChIKeyZVCMWMBGXPYXJE-UHFFFAOYSA-M
MW277.30 g/mol
LogP-0.28
Rot. Bonds3

About sodium 2-(2,3-dimethylanilino)-3-methylbenzoate

sodium 2-(2,3-dimethylanilino)-3-methylbenzoate (PubChem CID 23680214) has the molecular formula C16H16NNaO2 and a molecular weight of 277.30 g/mol. Its IUPAC name is sodium 2-(2,3-dimethylanilino)-3-methylbenzoate.

Molecular Properties

Compound Namesodium 2-(2,3-dimethylanilino)-3-methylbenzoate
PubChem CID23680214
Molecular FormulaC16H16NNaO2
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Namesodium 2-(2,3-dimethylanilino)-3-methylbenzoate
SMILESCc1cccc(Nc2c(C)cccc2C(=O)[O-])c1C.[Na+]
InChIInChI=1S/C16H17NO2.Na/c1-10-6-5-9-14(12(10)3)17-15-11(2)7-4-8-13(15)16(18)19;/h4-9,17H,1-3H3,(H,18,19);/q;+1/p-1
InChIKeyZVCMWMBGXPYXJE-UHFFFAOYSA-M
XLogP-0.28
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

copper 2-(2,3-dimethylanilino)benzoate
CID 135564277
2-[(2,3-dimethylphenyl)carbamoyl]benzoate
CID 6950917
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
2-(2,6-difluoroanilino)benzoate
CID 163199732
2-[2-(2,3-dimethylphenyl)hydrazinyl]benzoic acid
CID 163528026
N-(2,3-dimethylphenyl)-3,6-dimethyl-2-(propan-2-ylideneamino)aniline
CID 142887486
CID 10739949
CID 10739949
deuterio 2-(2,3-dimethylanilino)benzoate
CID 175757896
2-(2,3-dimethylanilino)-N-(2-fluorophenyl)benzamide
CID 18273886
copper bis(2-(3-chloro-2-methylanilino)benzoate)
CID 132532819
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
CID 23663959

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,3-dimethylanilino)-3-methylbenzoate?
The IUPAC name of sodium 2-(2,3-dimethylanilino)-3-methylbenzoate (CID 23680214) is sodium 2-(2,3-dimethylanilino)-3-methylbenzoate.
What is the SMILES notation for sodium 2-(2,3-dimethylanilino)-3-methylbenzoate?
The canonical SMILES for sodium 2-(2,3-dimethylanilino)-3-methylbenzoate is Cc1cccc(Nc2c(C)cccc2C(=O)[O-])c1C.[Na+].
What is the InChIKey of sodium 2-(2,3-dimethylanilino)-3-methylbenzoate?
The InChIKey is ZVCMWMBGXPYXJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO2.Na/c1-10-6-5-9-14(12(10)3)17-15-11(2)7-4-8-13(15)16(18)19;/h4-9,17H,1-3H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(2,3-dimethylanilino)-3-methylbenzoate?
sodium 2-(2,3-dimethylanilino)-3-methylbenzoate has a molecular weight of 277.30 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,3-dimethylanilino)-3-methylbenzoate is sourced from PubChem (CID 23680214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).