6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione

C11H4ClF3N2O5 — CID 54240221

IUPAC6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
SMILESO=c1cc(O)c2c(Cl)c([N+](=O)[O-])c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C11H4ClF3N2O5/c12-8-7-4(16-10(20)6(19)2-5(7)18)1-3(11(13,14)15)9(8)17(21)22/h1-2,18H,(H,16,19,20)
InChIKeyQPMJDHNDZDQJBZ-UHFFFAOYSA-N
MW336.61 g/mol
LogP2.17
Rot. Bonds1

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

6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione (PubChem CID 54240221) has the molecular formula C11H4ClF3N2O5 and a molecular weight of 336.61 g/mol. Its IUPAC name is 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione.

Molecular Properties

Compound Name6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
PubChem CID54240221
Molecular FormulaC11H4ClF3N2O5
Molecular Weight336.61 g/mol
Exact Mass335.98
IUPAC Name6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
SMILESO=c1cc(O)c2c(Cl)c([N+](=O)[O-])c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C11H4ClF3N2O5/c12-8-7-4(16-10(20)6(19)2-5(7)18)1-3(11(13,14)15)9(8)17(21)22/h1-2,18H,(H,16,19,20)
InChIKeyQPMJDHNDZDQJBZ-UHFFFAOYSA-N
XLogP2.17
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 52.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The IUPAC name of 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione (CID 54240221) is 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione.
What is the SMILES notation for 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The canonical SMILES for 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione is O=c1cc(O)c2c(Cl)c([N+](=O)[O-])c(C(F)(F)F)cc2[nH]c1=O.
What is the InChIKey of 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The InChIKey is QPMJDHNDZDQJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF3N2O5/c12-8-7-4(16-10(20)6(19)2-5(7)18)1-3(11(13,14)15)9(8)17(21)22/h1-2,18H,(H,16,19,20).
What are the key properties of 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione has a molecular weight of 336.61 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-hydroxy-7-nitro-8-(trifluoromethyl)-1H-1-benzazepine-2,3-dione is sourced from PubChem (CID 54240221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).