sodium 2-(2-carboxy-5-chloroanilino)acetate

C9H7ClNNaO4 — CID 66684909

IUPACsodium 2-(2-carboxy-5-chloroanilino)acetate
SMILESO=C([O-])CNc1cc(Cl)ccc1C(=O)O.[Na+]
InChIInChI=1S/C9H8ClNO4.Na/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13;/h1-3,11H,4H2,(H,12,13)(H,14,15);/q;+1/p-1
InChIKeyMWHTYPDZHQDAED-UHFFFAOYSA-M
MW251.60 g/mol
LogP-2.80
Rot. Bonds4

About sodium 2-(2-carboxy-5-chloroanilino)acetate

sodium 2-(2-carboxy-5-chloroanilino)acetate (PubChem CID 66684909) has the molecular formula C9H7ClNNaO4 and a molecular weight of 251.60 g/mol. Its IUPAC name is sodium 2-(2-carboxy-5-chloroanilino)acetate.

Molecular Properties

Compound Namesodium 2-(2-carboxy-5-chloroanilino)acetate
PubChem CID66684909
Molecular FormulaC9H7ClNNaO4
Molecular Weight251.60 g/mol
Exact Mass251.00
IUPAC Namesodium 2-(2-carboxy-5-chloroanilino)acetate
SMILESO=C([O-])CNc1cc(Cl)ccc1C(=O)O.[Na+]
InChIInChI=1S/C9H8ClNO4.Na/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13;/h1-3,11H,4H2,(H,12,13)(H,14,15);/q;+1/p-1
InChIKeyMWHTYPDZHQDAED-UHFFFAOYSA-M
XLogP-2.80
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.60
LogP ≤ 5-2.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron
CID 139054631
2-(2-benzoyl-4-chloroanilino)acetate
CID 4162627
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900803
4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 55180982
4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
CID 63081984
4-chloro-2-formamidobenzoic acid
CID 61146469
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
2-(2-carboxypentylamino)-4-chlorobenzoic acid
CID 21251990
4-chloro-2-[[2-(3-chloroanilino)acetyl]amino]benzoic acid
CID 51051496
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-carboxy-5-chloroanilino)acetate?
The IUPAC name of sodium 2-(2-carboxy-5-chloroanilino)acetate (CID 66684909) is sodium 2-(2-carboxy-5-chloroanilino)acetate.
What is the SMILES notation for sodium 2-(2-carboxy-5-chloroanilino)acetate?
The canonical SMILES for sodium 2-(2-carboxy-5-chloroanilino)acetate is O=C([O-])CNc1cc(Cl)ccc1C(=O)O.[Na+].
What is the InChIKey of sodium 2-(2-carboxy-5-chloroanilino)acetate?
The InChIKey is MWHTYPDZHQDAED-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClNO4.Na/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13;/h1-3,11H,4H2,(H,12,13)(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(2-carboxy-5-chloroanilino)acetate?
sodium 2-(2-carboxy-5-chloroanilino)acetate has a molecular weight of 251.60 g/mol, XLogP of -2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-carboxy-5-chloroanilino)acetate is sourced from PubChem (CID 66684909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).