ethyl 3-amino-4-imidazol-1-ylbenzoate

C12H13N3O2 — CID 3864535

IUPACethyl 3-amino-4-imidazol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2ccnc2)c(N)c1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h3-8H,2,13H2,1H3
InChIKeyVSJNPASXNPFKBZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.63
Rot. Bonds3

About ethyl 3-amino-4-imidazol-1-ylbenzoate

ethyl 3-amino-4-imidazol-1-ylbenzoate (PubChem CID 3864535) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-amino-4-imidazol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-imidazol-1-ylbenzoate
PubChem CID3864535
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 3-amino-4-imidazol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2ccnc2)c(N)c1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h3-8H,2,13H2,1H3
InChIKeyVSJNPASXNPFKBZ-UHFFFAOYSA-N
XLogP1.63
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-imidazol-1-ylbenzoate?
The IUPAC name of ethyl 3-amino-4-imidazol-1-ylbenzoate (CID 3864535) is ethyl 3-amino-4-imidazol-1-ylbenzoate.
What is the SMILES notation for ethyl 3-amino-4-imidazol-1-ylbenzoate?
The canonical SMILES for ethyl 3-amino-4-imidazol-1-ylbenzoate is CCOC(=O)c1ccc(-n2ccnc2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-imidazol-1-ylbenzoate?
The InChIKey is VSJNPASXNPFKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h3-8H,2,13H2,1H3.
What are the key properties of ethyl 3-amino-4-imidazol-1-ylbenzoate?
ethyl 3-amino-4-imidazol-1-ylbenzoate has a molecular weight of 231.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-imidazol-1-ylbenzoate is sourced from PubChem (CID 3864535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).