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

C9H7BrN2O2 — CID 2769569

IUPAC7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CNC(=O)c2cc(Br)ccc2N1
InChIInChI=1S/C9H7BrN2O2/c10-5-1-2-7-6(3-5)9(14)11-4-8(13)12-7/h1-3H,4H2,(H,11,14)(H,12,13)
InChIKeyQTLHJODGGBYWLC-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.13
Rot. Bonds

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

7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 2769569) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID2769569
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CNC(=O)c2cc(Br)ccc2N1
InChIInChI=1S/C9H7BrN2O2/c10-5-1-2-7-6(3-5)9(14)11-4-8(13)12-7/h1-3H,4H2,(H,11,14)(H,12,13)
InChIKeyQTLHJODGGBYWLC-UHFFFAOYSA-N
XLogP1.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 2769569) is 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1CNC(=O)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is QTLHJODGGBYWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-5-1-2-7-6(3-5)9(14)11-4-8(13)12-7/h1-3H,4H2,(H,11,14)(H,12,13).
What are the key properties of 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 255.07 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 2769569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).