ethyl 4,5-diamino-2-cyanobenzoate

C10H11N3O2 — CID 134651440

IUPACethyl 4,5-diamino-2-cyanobenzoate
SMILESCCOC(=O)c1cc(N)c(N)cc1C#N
InChIInChI=1S/C10H11N3O2/c1-2-15-10(14)7-4-9(13)8(12)3-6(7)5-11/h3-4H,2,12-13H2,1H3
InChIKeyUGRSTSZBVSUIOO-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.90
Rot. Bonds2

About ethyl 4,5-diamino-2-cyanobenzoate

ethyl 4,5-diamino-2-cyanobenzoate (PubChem CID 134651440) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is ethyl 4,5-diamino-2-cyanobenzoate.

Molecular Properties

Compound Nameethyl 4,5-diamino-2-cyanobenzoate
PubChem CID134651440
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Nameethyl 4,5-diamino-2-cyanobenzoate
SMILESCCOC(=O)c1cc(N)c(N)cc1C#N
InChIInChI=1S/C10H11N3O2/c1-2-15-10(14)7-4-9(13)8(12)3-6(7)5-11/h3-4H,2,12-13H2,1H3
InChIKeyUGRSTSZBVSUIOO-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 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-diamino-2-cyanobenzoate?
The IUPAC name of ethyl 4,5-diamino-2-cyanobenzoate (CID 134651440) is ethyl 4,5-diamino-2-cyanobenzoate.
What is the SMILES notation for ethyl 4,5-diamino-2-cyanobenzoate?
The canonical SMILES for ethyl 4,5-diamino-2-cyanobenzoate is CCOC(=O)c1cc(N)c(N)cc1C#N.
What is the InChIKey of ethyl 4,5-diamino-2-cyanobenzoate?
The InChIKey is UGRSTSZBVSUIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-15-10(14)7-4-9(13)8(12)3-6(7)5-11/h3-4H,2,12-13H2,1H3.
What are the key properties of ethyl 4,5-diamino-2-cyanobenzoate?
ethyl 4,5-diamino-2-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 4,5-diamino-2-cyanobenzoate is sourced from PubChem (CID 134651440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).