ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate

C13H14BrNO2 — CID 162377131

IUPACethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
SMILESCCOC(=O)C1N=C1CCc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)12-11(15-12)8-5-9-3-6-10(14)7-4-9/h3-4,6-7,12H,2,5,8H2,1H3
InChIKeySIDMUXJTLHMZHH-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.77
Rot. Bonds5

About ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate

ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate (PubChem CID 162377131) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
PubChem CID162377131
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
SMILESCCOC(=O)C1N=C1CCc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)12-11(15-12)8-5-9-3-6-10(14)7-4-9/h3-4,6-7,12H,2,5,8H2,1H3
InChIKeySIDMUXJTLHMZHH-UHFFFAOYSA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate?
The IUPAC name of ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate (CID 162377131) is ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate is CCOC(=O)C1N=C1CCc1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate?
The InChIKey is SIDMUXJTLHMZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-17-13(16)12-11(15-12)8-5-9-3-6-10(14)7-4-9/h3-4,6-7,12H,2,5,8H2,1H3.
What are the key properties of ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate?
ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate is sourced from PubChem (CID 162377131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).