3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C16H13BrN2O2 — CID 6472450

IUPAC3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C16H13BrN2O2/c17-11-6-7-13-12(9-11)15(20)19-14(16(21)18-13)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,18,21)(H,19,20)
InChIKeyXJXYOCFQUVXSOX-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.74
Rot. Bonds2

About 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 6472450) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID6472450
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C16H13BrN2O2/c17-11-6-7-13-12(9-11)15(20)19-14(16(21)18-13)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,18,21)(H,19,20)
InChIKeyXJXYOCFQUVXSOX-UHFFFAOYSA-N
XLogP2.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 6472450) is 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is XJXYOCFQUVXSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-11-6-7-13-12(9-11)15(20)19-14(16(21)18-13)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,18,21)(H,19,20).
What are the key properties of 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 345.20 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 6472450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).