2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid

C11H11N3O4 — CID 107076873

IUPAC2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
SMILESN#CCNC(=O)COc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H11N3O4/c12-3-4-14-10(15)6-18-7-1-2-9(13)8(5-7)11(16)17/h1-2,5H,4,6,13H2,(H,14,15)(H,16,17)
InChIKeyYLERQSUYBJAHAO-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.01
Rot. Bonds5

About 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid

2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid (PubChem CID 107076873) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
PubChem CID107076873
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
SMILESN#CCNC(=O)COc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H11N3O4/c12-3-4-14-10(15)6-18-7-1-2-9(13)8(5-7)11(16)17/h1-2,5H,4,6,13H2,(H,14,15)(H,16,17)
InChIKeyYLERQSUYBJAHAO-UHFFFAOYSA-N
XLogP-0.01
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675288
2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid
CID 107077027
N-(cyanomethyl)-2-naphthalen-2-yloxyacetamide
CID 51103110
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide
CID 62017573
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide
CID 79589161
2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide
CID 63367234
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
2-amino-5-propoxybenzoic acid
CID 12719187

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid (CID 107076873) is 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid is N#CCNC(=O)COc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is YLERQSUYBJAHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-3-4-14-10(15)6-18-7-1-2-9(13)8(5-7)11(16)17/h1-2,5H,4,6,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 249.23 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 107076873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).