sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate

C13H9Cl2N2NaO2 — CID 67938917

IUPACsodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate
SMILESO=C([O-])Cc1cccnc1Nc1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C13H10Cl2N2O2.Na/c14-10-4-3-9(7-11(10)15)17-13-8(6-12(18)19)2-1-5-16-13;/h1-5,7H,6H2,(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyYXYHWTKKZMRFOL-UHFFFAOYSA-M
MW319.12 g/mol
LogP-0.57
Rot. Bonds4

About sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate

sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate (PubChem CID 67938917) has the molecular formula C13H9Cl2N2NaO2 and a molecular weight of 319.12 g/mol. Its IUPAC name is sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate
PubChem CID67938917
Molecular FormulaC13H9Cl2N2NaO2
Molecular Weight319.12 g/mol
Exact Mass317.99
IUPAC Namesodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate
SMILESO=C([O-])Cc1cccnc1Nc1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C13H10Cl2N2O2.Na/c14-10-4-3-9(7-11(10)15)17-13-8(6-12(18)19)2-1-5-16-13;/h1-5,7H,6H2,(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyYXYHWTKKZMRFOL-UHFFFAOYSA-M
XLogP-0.57
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichloroanilino)-3-pyridinyl]methanol
CID 14739451
[2-(3,4-dichloroanilino)-3-pyridinyl]-piperazin-1-ylmethanone
CID 119400835
N-(4-bromophenyl)-2-(3,4-dichloroanilino)pyridine-3-carboxamide
CID 23632625
N-(2-chlorophenyl)-2-(3,4-dichloroanilino)pyridine-3-carboxamide
CID 23632653
3-(3,4-dichloroanilino)pyrazine-2-carboxamide
CID 122372729
2-(3,4-dichloroanilino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 23632578
N-[3-[[3-(hydroxymethyl)-2-pyridinyl]amino]phenyl]acetamide
CID 82089213
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride
CID 120655431
ethyl 2-[4-[(3-amino-2-pyridinyl)amino]-2-chlorophenyl]acetate
CID 67021554
1-[3-[[3-(aminomethyl)-2-pyridinyl]amino]phenyl]ethanone
CID 82084693
lithium 2-(3-chloro-2-pyridinyl)acetate
CID 133054150
N-(3,4-dichlorophenyl)-2-(4-methoxyanilino)pyridine-3-carboxamide
CID 23632726

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate?
The IUPAC name of sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate (CID 67938917) is sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate.
What is the SMILES notation for sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate?
The canonical SMILES for sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate is O=C([O-])Cc1cccnc1Nc1ccc(Cl)c(Cl)c1.[Na+].
What is the InChIKey of sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate?
The InChIKey is YXYHWTKKZMRFOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10Cl2N2O2.Na/c14-10-4-3-9(7-11(10)15)17-13-8(6-12(18)19)2-1-5-16-13;/h1-5,7H,6H2,(H,16,17)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate?
sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate has a molecular weight of 319.12 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate is sourced from PubChem (CID 67938917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).