methyl 2-(N-amino-3-cyanoanilino)acetate

C10H11N3O2 — CID 54460083

IUPACmethyl 2-(N-amino-3-cyanoanilino)acetate
SMILESCOC(=O)CN(N)c1cccc(C#N)c1
InChIInChI=1S/C10H11N3O2/c1-15-10(14)7-13(12)9-4-2-3-8(5-9)6-11/h2-5H,7,12H2,1H3
InChIKeyXAZXRDICVMTYFU-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.41
Rot. Bonds3

About methyl 2-(N-amino-3-cyanoanilino)acetate

methyl 2-(N-amino-3-cyanoanilino)acetate (PubChem CID 54460083) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is methyl 2-(N-amino-3-cyanoanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-amino-3-cyanoanilino)acetate
PubChem CID54460083
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Namemethyl 2-(N-amino-3-cyanoanilino)acetate
SMILESCOC(=O)CN(N)c1cccc(C#N)c1
InChIInChI=1S/C10H11N3O2/c1-15-10(14)7-13(12)9-4-2-3-8(5-9)6-11/h2-5H,7,12H2,1H3
InChIKeyXAZXRDICVMTYFU-UHFFFAOYSA-N
XLogP0.41
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate
CID 54941803
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate
CID 118227640
tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate
CID 71328508
2-(3-cyano-N-methylanilino)-N-(3-methoxypropyl)propanamide
CID 62982263
methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate
CID 154683497
methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
CID 82776313
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-amino-3-cyanoanilino)acetate?
The IUPAC name of methyl 2-(N-amino-3-cyanoanilino)acetate (CID 54460083) is methyl 2-(N-amino-3-cyanoanilino)acetate.
What is the SMILES notation for methyl 2-(N-amino-3-cyanoanilino)acetate?
The canonical SMILES for methyl 2-(N-amino-3-cyanoanilino)acetate is COC(=O)CN(N)c1cccc(C#N)c1.
What is the InChIKey of methyl 2-(N-amino-3-cyanoanilino)acetate?
The InChIKey is XAZXRDICVMTYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-15-10(14)7-13(12)9-4-2-3-8(5-9)6-11/h2-5H,7,12H2,1H3.
What are the key properties of methyl 2-(N-amino-3-cyanoanilino)acetate?
methyl 2-(N-amino-3-cyanoanilino)acetate has a molecular weight of 205.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-amino-3-cyanoanilino)acetate is sourced from PubChem (CID 54460083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).