[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate

C12H13N3O4 — CID 81414455

IUPAC[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCC(=O)NCC#N
InChIInChI=1S/C12H13N3O4/c1-18-9-4-2-3-8(14)11(9)12(17)19-7-10(16)15-6-5-13/h2-4H,6-7,14H2,1H3,(H,15,16)
InChIKeyWIXQNOGFQHNUGK-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.07
Rot. Bonds5

About [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate

[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate (PubChem CID 81414455) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate.

Molecular Properties

Compound Name[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
PubChem CID81414455
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCC(=O)NCC#N
InChIInChI=1S/C12H13N3O4/c1-18-9-4-2-3-8(14)11(9)12(17)19-7-10(16)15-6-5-13/h2-4H,6-7,14H2,1H3,(H,15,16)
InChIKeyWIXQNOGFQHNUGK-UHFFFAOYSA-N
XLogP0.07
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
[2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
CID 81396527
[2-[2-[[2-(2,6-dimethoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 24683584
(2-amino-2-oxoethyl) 2-amino-6-methoxybenzoate
CID 81414867
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363
2-hydroxyethyl 2-amino-6-methoxybenzoate
CID 81413891
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860
[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 61316603
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414457
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
CID 81396523
[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321955
(2-oxo-2-pyrrolidin-1-ylethyl) 2-amino-6-methoxybenzoate
CID 81414208

Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate?
The IUPAC name of [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate (CID 81414455) is [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate.
What is the SMILES notation for [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate?
The canonical SMILES for [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate is COc1cccc(N)c1C(=O)OCC(=O)NCC#N.
What is the InChIKey of [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate?
The InChIKey is WIXQNOGFQHNUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-18-9-4-2-3-8(14)11(9)12(17)19-7-10(16)15-6-5-13/h2-4H,6-7,14H2,1H3,(H,15,16).
What are the key properties of [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate?
[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate has a molecular weight of 263.25 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate is sourced from PubChem (CID 81414455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).