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

C12H7F3N2O5 — CID 54303178

IUPAC5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)cc(O)c2c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C12H7F3N2O5/c1-4-2-5-8(6(18)3-7(19)11(20)16-5)9(12(13,14)15)10(4)17(21)22/h2-3,18H,1H3,(H,16,19,20)
InChIKeySFQWXHCUDFYZSW-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.83
Rot. Bonds1

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

5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione (PubChem CID 54303178) has the molecular formula C12H7F3N2O5 and a molecular weight of 316.19 g/mol. Its IUPAC name is 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione.

Molecular Properties

Compound Name5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
PubChem CID54303178
Molecular FormulaC12H7F3N2O5
Molecular Weight316.19 g/mol
Exact Mass316.03
IUPAC Name5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)cc(O)c2c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C12H7F3N2O5/c1-4-2-5-8(6(18)3-7(19)11(20)16-5)9(12(13,14)15)10(4)17(21)22/h2-3,18H,1H3,(H,16,19,20)
InChIKeySFQWXHCUDFYZSW-UHFFFAOYSA-N
XLogP1.83
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.83
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 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The IUPAC name of 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione (CID 54303178) is 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione.
What is the SMILES notation for 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The canonical SMILES for 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione is Cc1cc2[nH]c(=O)c(=O)cc(O)c2c(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The InChIKey is SFQWXHCUDFYZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O5/c1-4-2-5-8(6(18)3-7(19)11(20)16-5)9(12(13,14)15)10(4)17(21)22/h2-3,18H,1H3,(H,16,19,20).
What are the key properties of 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione has a molecular weight of 316.19 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione is sourced from PubChem (CID 54303178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).