2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C15H17BrN2O2 — CID 79944757

IUPAC2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCc1cc(N2CCC(=O)N3CCCC3C2=O)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-10-9-11(4-5-12(10)16)17-8-6-14(19)18-7-2-3-13(18)15(17)20/h4-5,9,13H,2-3,6-8H2,1H3
InChIKeyFXOJDLVCKGBHOA-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.49
Rot. Bonds1

About 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79944757) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79944757
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCc1cc(N2CCC(=O)N3CCCC3C2=O)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-10-9-11(4-5-12(10)16)17-8-6-14(19)18-7-2-3-13(18)15(17)20/h4-5,9,13H,2-3,6-8H2,1H3
InChIKeyFXOJDLVCKGBHOA-UHFFFAOYSA-N
XLogP2.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79944757) is 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is Cc1cc(N2CCC(=O)N3CCCC3C2=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is FXOJDLVCKGBHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-10-9-11(4-5-12(10)16)17-8-6-14(19)18-7-2-3-13(18)15(17)20/h4-5,9,13H,2-3,6-8H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 337.22 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79944757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).