8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one

C8H9BrN2O — CID 75525000

IUPAC8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1NCCCn2cc(Br)cc21
InChIInChI=1S/C8H9BrN2O/c9-6-4-7-8(12)10-2-1-3-11(7)5-6/h4-5H,1-3H2,(H,10,12)
InChIKeyYNMQXAHMVNPYRX-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.38
Rot. Bonds

About 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one

8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 75525000) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID75525000
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1NCCCn2cc(Br)cc21
InChIInChI=1S/C8H9BrN2O/c9-6-4-7-8(12)10-2-1-3-11(7)5-6/h4-5H,1-3H2,(H,10,12)
InChIKeyYNMQXAHMVNPYRX-UHFFFAOYSA-N
XLogP1.38
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 75525000) is 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one is O=C1NCCCn2cc(Br)cc21.
What is the InChIKey of 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is YNMQXAHMVNPYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c9-6-4-7-8(12)10-2-1-3-11(7)5-6/h4-5H,1-3H2,(H,10,12).
What are the key properties of 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 229.08 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 75525000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).