2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

C9H11BrN4O2 — CID 549228

IUPAC2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
SMILESCN1CC(=O)N(C)c2nc(Br)n(C)c2C1=O
InChIInChI=1S/C9H11BrN4O2/c1-12-4-5(15)13(2)7-6(8(12)16)14(3)9(10)11-7/h4H2,1-3H3
InChIKeyXVWZIGNGYDCYFP-UHFFFAOYSA-N
MW287.12 g/mol
LogP0.23
Rot. Bonds

About 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione (PubChem CID 549228) has the molecular formula C9H11BrN4O2 and a molecular weight of 287.12 g/mol. Its IUPAC name is 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione.

Molecular Properties

Compound Name2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
PubChem CID549228
Molecular FormulaC9H11BrN4O2
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
SMILESCN1CC(=O)N(C)c2nc(Br)n(C)c2C1=O
InChIInChI=1S/C9H11BrN4O2/c1-12-4-5(15)13(2)7-6(8(12)16)14(3)9(10)11-7/h4H2,1-3H3
InChIKeyXVWZIGNGYDCYFP-UHFFFAOYSA-N
XLogP0.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?
The IUPAC name of 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione (CID 549228) is 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione.
What is the SMILES notation for 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?
The canonical SMILES for 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione is CN1CC(=O)N(C)c2nc(Br)n(C)c2C1=O.
What is the InChIKey of 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?
The InChIKey is XVWZIGNGYDCYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2/c1-12-4-5(15)13(2)7-6(8(12)16)14(3)9(10)11-7/h4H2,1-3H3.
What are the key properties of 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?
2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione has a molecular weight of 287.12 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione is sourced from PubChem (CID 549228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).