5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione

C12H7F3N2O5 — CID 57188318

IUPAC5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
SMILESCc1cc(C(F)(F)F)c2c(O)cc(=O)c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C12H7F3N2O5/c1-4-2-5(12(13,14)15)8-6(18)3-7(19)11(20)16-9(8)10(4)17(21)22/h2-3,18H,1H3,(H,16,19,20)
InChIKeyJEIOEWZTLCDCAK-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.83
Rot. Bonds1

About 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione

5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione (PubChem CID 57188318) has the molecular formula C12H7F3N2O5 and a molecular weight of 316.19 g/mol. Its IUPAC name is 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione.

Molecular Properties

Compound Name5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
PubChem CID57188318
Molecular FormulaC12H7F3N2O5
Molecular Weight316.19 g/mol
Exact Mass316.03
IUPAC Name5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
SMILESCc1cc(C(F)(F)F)c2c(O)cc(=O)c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C12H7F3N2O5/c1-4-2-5(12(13,14)15)8-6(18)3-7(19)11(20)16-9(8)10(4)17(21)22/h2-3,18H,1H3,(H,16,19,20)
InChIKeyJEIOEWZTLCDCAK-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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Related Compounds

5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
CID 54303178
1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171026360
6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
CID 135854587
2,5-dimethyl-4-(trifluoromethyl)phenol
CID 121432589
6-chloro-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
CID 135854584
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
8-methyl-5-nitro-2-(trifluoromethyl)-1H-quinolin-4-one
CID 165347680
4-nitro-3-(trifluoromethyl)naphthalen-1-ol
CID 162194943
2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130766616
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
3-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133102926

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The IUPAC name of 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione (CID 57188318) is 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione.
What is the SMILES notation for 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The canonical SMILES for 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione is Cc1cc(C(F)(F)F)c2c(O)cc(=O)c(=O)[nH]c2c1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
The InChIKey is JEIOEWZTLCDCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O5/c1-4-2-5(12(13,14)15)8-6(18)3-7(19)11(20)16-9(8)10(4)17(21)22/h2-3,18H,1H3,(H,16,19,20).
What are the key properties of 5-hydroxy-8-methyl-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione?
5-hydroxy-8-methyl-9-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-9-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione is sourced from PubChem (CID 57188318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).