3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene

C14H16BrN3 — CID 175717526

IUPAC3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCN1CCC2(CC1)N=CC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C14H16BrN3/c1-18-8-6-14(7-9-18)16-10-13(17-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyUFJCOYAZDNVNGE-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.74
Rot. Bonds1

About 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene

3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene (PubChem CID 175717526) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
PubChem CID175717526
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCN1CCC2(CC1)N=CC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C14H16BrN3/c1-18-8-6-14(7-9-18)16-10-13(17-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyUFJCOYAZDNVNGE-UHFFFAOYSA-N
XLogP2.74
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The IUPAC name of 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene (CID 175717526) is 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene.
What is the SMILES notation for 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The canonical SMILES for 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene is CN1CCC2(CC1)N=CC(c1ccc(Br)cc1)=N2.
What is the InChIKey of 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The InChIKey is UFJCOYAZDNVNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-18-8-6-14(7-9-18)16-10-13(17-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3.
What are the key properties of 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene has a molecular weight of 306.21 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene is sourced from PubChem (CID 175717526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).