7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione

C10H4ClFN2O5 — CID 54570629

IUPAC7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione
SMILESO=c1cc(O)c2c([N+](=O)[O-])c(Cl)c(F)cc2[nH]c1=O
InChIInChI=1S/C10H4ClFN2O5/c11-8-3(12)1-4-7(9(8)14(18)19)5(15)2-6(16)10(17)13-4/h1-2,15H,(H,13,16,17)
InChIKeyZWZPPRYOQAMSJQ-UHFFFAOYSA-N
MW286.60 g/mol
LogP1.29
Rot. Bonds1

About 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione

7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione (PubChem CID 54570629) has the molecular formula C10H4ClFN2O5 and a molecular weight of 286.60 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione
PubChem CID54570629
Molecular FormulaC10H4ClFN2O5
Molecular Weight286.60 g/mol
Exact Mass285.98
IUPAC Name7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione
SMILESO=c1cc(O)c2c([N+](=O)[O-])c(Cl)c(F)cc2[nH]c1=O
InChIInChI=1S/C10H4ClFN2O5/c11-8-3(12)1-4-7(9(8)14(18)19)5(15)2-6(16)10(17)13-4/h1-2,15H,(H,13,16,17)
InChIKeyZWZPPRYOQAMSJQ-UHFFFAOYSA-N
XLogP1.29
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.60
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione?
The IUPAC name of 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione (CID 54570629) is 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione.
What is the SMILES notation for 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione?
The canonical SMILES for 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione is O=c1cc(O)c2c([N+](=O)[O-])c(Cl)c(F)cc2[nH]c1=O.
What is the InChIKey of 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione?
The InChIKey is ZWZPPRYOQAMSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFN2O5/c11-8-3(12)1-4-7(9(8)14(18)19)5(15)2-6(16)10(17)13-4/h1-2,15H,(H,13,16,17).
What are the key properties of 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione?
7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione has a molecular weight of 286.60 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-hydroxy-6-nitro-1H-1-benzazepine-2,3-dione is sourced from PubChem (CID 54570629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).