ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate

C9H10N2O2 — CID 19902709

IUPACethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate
SMILESCCOC(=O)N1c2ccc(N)cc21
InChIInChI=1S/C9H10N2O2/c1-2-13-9(12)11-7-4-3-6(10)5-8(7)11/h3-5H,2,10H2,1H3
InChIKeyIZIBOSJZTFYNGX-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.88
Rot. Bonds1

About ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate

ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate (PubChem CID 19902709) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate
PubChem CID19902709
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Nameethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate
SMILESCCOC(=O)N1c2ccc(N)cc21
InChIInChI=1S/C9H10N2O2/c1-2-13-9(12)11-7-4-3-6(10)5-8(7)11/h3-5H,2,10H2,1H3
InChIKeyIZIBOSJZTFYNGX-UHFFFAOYSA-N
XLogP1.88
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate?
The IUPAC name of ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate (CID 19902709) is ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate.
What is the SMILES notation for ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate?
The canonical SMILES for ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate is CCOC(=O)N1c2ccc(N)cc21.
What is the InChIKey of ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate?
The InChIKey is IZIBOSJZTFYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-13-9(12)11-7-4-3-6(10)5-8(7)11/h3-5H,2,10H2,1H3.
What are the key properties of ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate?
ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7-carboxylate is sourced from PubChem (CID 19902709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).