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

C16H19BrN2O2 — CID 81287182

IUPAC2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCc1cc(Br)ccc1N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C16H19BrN2O2/c1-2-11-10-12(17)5-6-13(11)19-9-7-15(20)18-8-3-4-14(18)16(19)21/h5-6,10,14H,2-4,7-9H2,1H3
InChIKeyRNLIFNSVBJIWPZ-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.74
Rot. Bonds2

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

2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 81287182) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID81287182
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCc1cc(Br)ccc1N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C16H19BrN2O2/c1-2-11-10-12(17)5-6-13(11)19-9-7-15(20)18-8-3-4-14(18)16(19)21/h5-6,10,14H,2-4,7-9H2,1H3
InChIKeyRNLIFNSVBJIWPZ-UHFFFAOYSA-N
XLogP2.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 81287182) is 2-(4-bromo-2-ethylphenyl)-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-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CCc1cc(Br)ccc1N1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is RNLIFNSVBJIWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-2-11-10-12(17)5-6-13(11)19-9-7-15(20)18-8-3-4-14(18)16(19)21/h5-6,10,14H,2-4,7-9H2,1H3.
What are the key properties of 2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 351.24 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 81287182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).