molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide

C9H17Br3N2 — CID 56593867

IUPACmolecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide
SMILESBr.BrBr.C1CCC2=NCCCN2CC1
InChIInChI=1S/C9H16N2.Br2.BrH/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2;/h1-8H2;;1H
InChIKeyQRUHFOGNKQZFMD-UHFFFAOYSA-N
MW392.96 g/mol
LogP3.93
Rot. Bonds

About molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide

molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide (PubChem CID 56593867) has the molecular formula C9H17Br3N2 and a molecular weight of 392.96 g/mol. Its IUPAC name is molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide.

Molecular Properties

Compound Namemolecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide
PubChem CID56593867
Molecular FormulaC9H17Br3N2
Molecular Weight392.96 g/mol
Exact Mass389.89
IUPAC Namemolecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide
SMILESBr.BrBr.C1CCC2=NCCCN2CC1
InChIInChI=1S/C9H16N2.Br2.BrH/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2;/h1-8H2;;1H
InChIKeyQRUHFOGNKQZFMD-UHFFFAOYSA-N
XLogP3.93
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide?
The IUPAC name of molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide (CID 56593867) is molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide.
What is the SMILES notation for molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide?
The canonical SMILES for molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide is Br.BrBr.C1CCC2=NCCCN2CC1.
What is the InChIKey of molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide?
The InChIKey is QRUHFOGNKQZFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.Br2.BrH/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2;/h1-8H2;;1H.
What are the key properties of molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide?
molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide has a molecular weight of 392.96 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide is sourced from PubChem (CID 56593867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).