ethyl 2,6-diamino-3-cyanobenzoate

C10H11N3O2 — CID 134651442

IUPACethyl 2,6-diamino-3-cyanobenzoate
SMILESCCOC(=O)c1c(N)ccc(C#N)c1N
InChIInChI=1S/C10H11N3O2/c1-2-15-10(14)8-7(12)4-3-6(5-11)9(8)13/h3-4H,2,12-13H2,1H3
InChIKeyQJWKDMWQPBVUFB-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.90
Rot. Bonds2

About ethyl 2,6-diamino-3-cyanobenzoate

ethyl 2,6-diamino-3-cyanobenzoate (PubChem CID 134651442) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is ethyl 2,6-diamino-3-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2,6-diamino-3-cyanobenzoate
PubChem CID134651442
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Nameethyl 2,6-diamino-3-cyanobenzoate
SMILESCCOC(=O)c1c(N)ccc(C#N)c1N
InChIInChI=1S/C10H11N3O2/c1-2-15-10(14)8-7(12)4-3-6(5-11)9(8)13/h3-4H,2,12-13H2,1H3
InChIKeyQJWKDMWQPBVUFB-UHFFFAOYSA-N
XLogP0.90
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-6-cyanobenzoate
CID 91873808
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184
ethyl 6-cyano-3-fluoro-2-iodobenzoate
CID 131531974
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-diamino-3-cyanobenzoate?
The IUPAC name of ethyl 2,6-diamino-3-cyanobenzoate (CID 134651442) is ethyl 2,6-diamino-3-cyanobenzoate.
What is the SMILES notation for ethyl 2,6-diamino-3-cyanobenzoate?
The canonical SMILES for ethyl 2,6-diamino-3-cyanobenzoate is CCOC(=O)c1c(N)ccc(C#N)c1N.
What is the InChIKey of ethyl 2,6-diamino-3-cyanobenzoate?
The InChIKey is QJWKDMWQPBVUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-15-10(14)8-7(12)4-3-6(5-11)9(8)13/h3-4H,2,12-13H2,1H3.
What are the key properties of ethyl 2,6-diamino-3-cyanobenzoate?
ethyl 2,6-diamino-3-cyanobenzoate has a molecular weight of 205.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-diamino-3-cyanobenzoate is sourced from PubChem (CID 134651442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).