sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate

C14H12NNaO2 — CID 46780340

IUPACsodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate
SMILES[2H]c1c([2H])c([2H])c(Nc2ccccc2CC(=O)[O-])c([2H])c1[2H].[Na+]
InChIInChI=1S/C14H13NO2.Na/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12;/h1-9,15H,10H2,(H,16,17);/q;+1/p-1/i1D,2D,3D,7D,8D;
InChIKeyKZUYUTHJCBYZJK-ZAXNCOASSA-M
MW254.28 g/mol
LogP-1.27
Rot. Bonds4

About sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate

sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate (PubChem CID 46780340) has the molecular formula C14H12NNaO2 and a molecular weight of 254.28 g/mol. Its IUPAC name is sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate
PubChem CID46780340
Molecular FormulaC14H12NNaO2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Namesodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate
SMILES[2H]c1c([2H])c([2H])c(Nc2ccccc2CC(=O)[O-])c([2H])c1[2H].[Na+]
InChIInChI=1S/C14H13NO2.Na/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12;/h1-9,15H,10H2,(H,16,17);/q;+1/p-1/i1D,2D,3D,7D,8D;
InChIKeyKZUYUTHJCBYZJK-ZAXNCOASSA-M
XLogP-1.27
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

potassium 2-[2-(3-chloro-2-methylanilino)phenyl]acetate
CID 163956747
2-[2-(2-bromo-6-chloroanilino)phenyl]acetate
CID 71777020
disodium;2-(2-oxidophenyl)acetate
CID 14326222
2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
CID 15917937
2-[2-(4-bromoanilino)phenyl]acetic acid
CID 18546402
2-[2-(oxidomethyl)phenyl]acetate
CID 59875197
2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid
CID 18546366
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride
CID 68521742
lithium 2-phenylacetate
CID 19205773
2-[2-(3-methoxyanilino)phenyl]acetic acid
CID 18546395

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate?
The IUPAC name of sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate (CID 46780340) is sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate.
What is the SMILES notation for sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate?
The canonical SMILES for sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate is [2H]c1c([2H])c([2H])c(Nc2ccccc2CC(=O)[O-])c([2H])c1[2H].[Na+].
What is the InChIKey of sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate?
The InChIKey is KZUYUTHJCBYZJK-ZAXNCOASSA-M. The full InChI is InChI=1S/C14H13NO2.Na/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12;/h1-9,15H,10H2,(H,16,17);/q;+1/p-1/i1D,2D,3D,7D,8D;.
What are the key properties of sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate?
sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate has a molecular weight of 254.28 g/mol, XLogP of -1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(2,3,4,5,6-pentadeuterioanilino)phenyl]acetate is sourced from PubChem (CID 46780340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).