ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C15H18BrN3O3 — CID 162661398

IUPACethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)NO2
InChIInChI=1S/C15H18BrN3O3/c1-2-21-14(20)19-9-7-15(8-10-19)17-13(18-22-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyCKFSICSGBXWMBZ-UHFFFAOYSA-N
MW368.23 g/mol
LogP2.68
Rot. Bonds2

About ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 162661398) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID162661398
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Nameethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)NO2
InChIInChI=1S/C15H18BrN3O3/c1-2-21-14(20)19-9-7-15(8-10-19)17-13(18-22-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyCKFSICSGBXWMBZ-UHFFFAOYSA-N
XLogP2.68
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 162661398) is ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)NO2.
What is the InChIKey of ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is CKFSICSGBXWMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-2-21-14(20)19-9-7-15(8-10-19)17-13(18-22-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,18).
What are the key properties of ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 368.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 162661398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).