8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C9H6ClN3O4 — CID 23354292

IUPAC8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC([N+](=O)[O-])C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C9H6ClN3O4/c10-4-1-2-5-6(3-4)11-9(15)7(13(16)17)12-8(5)14/h1-3,7H,(H,11,15)(H,12,14)
InChIKeyBPQKMURHRSSTKB-UHFFFAOYSA-N
MW255.62 g/mol
LogP0.62
Rot. Bonds1

About 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 23354292) has the molecular formula C9H6ClN3O4 and a molecular weight of 255.62 g/mol. Its IUPAC name is 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID23354292
Molecular FormulaC9H6ClN3O4
Molecular Weight255.62 g/mol
Exact Mass255.00
IUPAC Name8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC([N+](=O)[O-])C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C9H6ClN3O4/c10-4-1-2-5-6(3-4)11-9(15)7(13(16)17)12-8(5)14/h1-3,7H,(H,11,15)(H,12,14)
InChIKeyBPQKMURHRSSTKB-UHFFFAOYSA-N
XLogP0.62
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 23354292) is 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1NC([N+](=O)[O-])C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is BPQKMURHRSSTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O4/c10-4-1-2-5-6(3-4)11-9(15)7(13(16)17)12-8(5)14/h1-3,7H,(H,11,15)(H,12,14).
What are the key properties of 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 255.62 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 23354292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).