1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone

C16H20BrN3O — CID 10981005

IUPAC1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone
SMILESCC(=O)C1=NC2(CCCCCC2)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C16H20BrN3O/c1-12(21)15-18-16(10-4-2-3-5-11-16)20(19-15)14-8-6-13(17)7-9-14/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyXRNQQQPYKUBJTM-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.81
Rot. Bonds2

About 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone

1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone (PubChem CID 10981005) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone
PubChem CID10981005
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone
SMILESCC(=O)C1=NC2(CCCCCC2)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C16H20BrN3O/c1-12(21)15-18-16(10-4-2-3-5-11-16)20(19-15)14-8-6-13(17)7-9-14/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyXRNQQQPYKUBJTM-UHFFFAOYSA-N
XLogP3.81
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone (CID 10981005) is 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone is CC(=O)C1=NC2(CCCCCC2)N(c2ccc(Br)cc2)N1.
What is the InChIKey of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone?
The InChIKey is XRNQQQPYKUBJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-12(21)15-18-16(10-4-2-3-5-11-16)20(19-15)14-8-6-13(17)7-9-14/h6-9H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone?
1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone has a molecular weight of 350.26 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone is sourced from PubChem (CID 10981005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).