4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid

C13H13ClN2O4 — CID 60676350

IUPAC4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
SMILESCN(CCC#N)C(=O)COc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H13ClN2O4/c1-16(6-2-5-15)12(17)8-20-11-7-9(14)3-4-10(11)13(18)19/h3-4,7H,2,6,8H2,1H3,(H,18,19)
InChIKeyXMKGFBIOTHIUAR-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.79
Rot. Bonds6

About 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid

4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 60676350) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
PubChem CID60676350
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
SMILESCN(CCC#N)C(=O)COc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H13ClN2O4/c1-16(6-2-5-15)12(17)8-20-11-7-9(14)3-4-10(11)13(18)19/h3-4,7H,2,6,8H2,1H3,(H,18,19)
InChIKeyXMKGFBIOTHIUAR-UHFFFAOYSA-N
XLogP1.79
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380366
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-ethylacetamide
CID 87018263
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 60645385
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
5-chloro-N-(2-cyanoethyl)-N-methyl-2-phenylmethoxybenzamide
CID 8813101
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 114845031
2-(2-acetamidophenoxy)-N-(2-cyanoethyl)-N-methylacetamide
CID 43384578
N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
CID 64692201
2-(5-chloroquinolin-8-yl)oxy-N-(2-cyanoethyl)-N-methylacetamide
CID 43243799

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid (CID 60676350) is 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid is CN(CCC#N)C(=O)COc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is XMKGFBIOTHIUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-16(6-2-5-15)12(17)8-20-11-7-9(14)3-4-10(11)13(18)19/h3-4,7H,2,6,8H2,1H3,(H,18,19).
What are the key properties of 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 296.71 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 60676350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).