ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate

C10H13NO2 — CID 24977622

IUPACethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate
SMILESCCOC(=O)N1C=CC2CC2C=C1
InChIInChI=1S/C10H13NO2/c1-2-13-10(12)11-5-3-8-7-9(8)4-6-11/h3-6,8-9H,2,7H2,1H3
InChIKeyUQMLHERIFLKZOF-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.12
Rot. Bonds1

About ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate

ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate (PubChem CID 24977622) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate
PubChem CID24977622
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate
SMILESCCOC(=O)N1C=CC2CC2C=C1
InChIInChI=1S/C10H13NO2/c1-2-13-10(12)11-5-3-8-7-9(8)4-6-11/h3-6,8-9H,2,7H2,1H3
InChIKeyUQMLHERIFLKZOF-UHFFFAOYSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 6-azaspiro[2.5]octa-4,7-diene-6-carboxylate
CID 12530992
Ethyl 4,5-dihydroazepine-1-carboxylate
CID 12792622
4-Azabicyclo[5.1.0]octa-2,5-diene-4-carboxylic acid methyl ester
CID 71435944
ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate
CID 10797991
ethyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12885280
Ethyl 4-(prop-2-en-1-yl)pyridine-1(4H)-carboxylate
CID 13427483
ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate
CID 15093743
ethyl 4-(1,2-heptadienyl)-1(4H)-pyridinecarboxylate
CID 24978200

Frequently Asked Questions

What is the IUPAC name of ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate?
The IUPAC name of ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate (CID 24977622) is ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate.
What is the SMILES notation for ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate?
The canonical SMILES for ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate is CCOC(=O)N1C=CC2CC2C=C1.
What is the InChIKey of ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate?
The InChIKey is UQMLHERIFLKZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-13-10(12)11-5-3-8-7-9(8)4-6-11/h3-6,8-9H,2,7H2,1H3.
What are the key properties of ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate?
ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate is sourced from PubChem (CID 24977622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).