5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid

C12H12N2O4 — CID 69142239

IUPAC5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid
SMILESCNCC(=O)OCc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-14-6-11(15)18-7-9-3-2-8(5-13)4-10(9)12(16)17/h2-4,14H,6-7H2,1H3,(H,16,17)
InChIKeyAMLJHKBWUNPFRB-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.52
Rot. Bonds5

About 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid

5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid (PubChem CID 69142239) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid
PubChem CID69142239
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid
SMILESCNCC(=O)OCc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-14-6-11(15)18-7-9-3-2-8(5-13)4-10(9)12(16)17/h2-4,14H,6-7H2,1H3,(H,16,17)
InChIKeyAMLJHKBWUNPFRB-UHFFFAOYSA-N
XLogP0.52
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid
CID 69143658
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate
CID 176722790
4-cyano-2-(methylamino)benzoic acid
CID 130869011
5-cyano-2-ethoxybenzoic acid
CID 51712745
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
2-(2-benzoyl-4-cyanophenyl)acetic acid
CID 91883970
2-benzyl-4-cyanobenzoic acid
CID 174901018
3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile
CID 117291022
(6-chloro-2-methyl-3-pyridinyl)methyl 2-(methylamino)acetate
CID 171759380
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid?
The IUPAC name of 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid (CID 69142239) is 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid?
The canonical SMILES for 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid is CNCC(=O)OCc1ccc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid?
The InChIKey is AMLJHKBWUNPFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-14-6-11(15)18-7-9-3-2-8(5-13)4-10(9)12(16)17/h2-4,14H,6-7H2,1H3,(H,16,17).
What are the key properties of 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid?
5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid is sourced from PubChem (CID 69142239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).