2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid

C12H12N2O4 — CID 62983344

IUPAC2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid
SMILESCN(C(=O)COCC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O4/c1-14(11(15)7-18-8-12(16)17)10-4-2-9(6-13)3-5-10/h2-5H,7-8H2,1H3,(H,16,17)
InChIKeyGSSFMOKPJHIKSB-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.62
Rot. Bonds5

About 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid

2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid (PubChem CID 62983344) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid
PubChem CID62983344
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid
SMILESCN(C(=O)COCC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O4/c1-14(11(15)7-18-8-12(16)17)10-4-2-9(6-13)3-5-10/h2-5H,7-8H2,1H3,(H,16,17)
InChIKeyGSSFMOKPJHIKSB-UHFFFAOYSA-N
XLogP0.62
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(4-cyanophenyl)-N-methylacetamide
CID 63679745
N-(4-cyanophenyl)-N-methyldecanamide
CID 65449344
N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745
N-(4-cyanophenyl)-2-cyclopentyl-N-methylacetamide
CID 55141963
1-(4-cyanophenyl)-3,3-diethyl-1-methylurea
CID 79161464
2-(4-cyano-2-methoxyphenoxy)-N-methyl-N-phenylacetamide
CID 2492423
2-(2-chloro-4-cyanophenoxy)-N-methyl-N-phenylacetamide
CID 8975576
N-(4-cyanophenyl)-2-(2,5-dimethylphenyl)-N-methylacetamide
CID 62981903
N-(4-cyanophenyl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 62982241
N-(4-cyanophenyl)-N-methyl-2-thiophen-3-ylacetamide
CID 62981534
2-[[(4-cyanophenyl)-methylcarbamoyl]-cyclopropylamino]acetic acid
CID 62982894
N-(4-cyanophenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429961

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid (CID 62983344) is 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid is CN(C(=O)COCC(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid?
The InChIKey is GSSFMOKPJHIKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-14(11(15)7-18-8-12(16)17)10-4-2-9(6-13)3-5-10/h2-5H,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid?
2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid has a molecular weight of 248.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 62983344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).