(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

C9H5F3N2O5 — CID 7013842

IUPAC(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2O[C@]1(O)C(F)(F)F
InChIInChI=1S/C9H5F3N2O5/c10-9(11,12)8(16)7(15)13-5-3-4(14(17)18)1-2-6(5)19-8/h1-3,16H,(H,13,15)/t8-/m0/s1
InChIKeyCATUPQKMCLYNGQ-QMMMGPOBSA-N
MW278.14 g/mol
LogP1.18
Rot. Bonds1

About (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 7013842) has the molecular formula C9H5F3N2O5 and a molecular weight of 278.14 g/mol. Its IUPAC name is (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID7013842
Molecular FormulaC9H5F3N2O5
Molecular Weight278.14 g/mol
Exact Mass278.02
IUPAC Name(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2O[C@]1(O)C(F)(F)F
InChIInChI=1S/C9H5F3N2O5/c10-9(11,12)8(16)7(15)13-5-3-4(14(17)18)1-2-6(5)19-8/h1-3,16H,(H,13,15)/t8-/m0/s1
InChIKeyCATUPQKMCLYNGQ-QMMMGPOBSA-N
XLogP1.18
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 131735470
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one
CID 91956991
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
CID 59410536
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91948726
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine
CID 97109474
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (CID 7013842) is (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is O=C1Nc2cc([N+](=O)[O-])ccc2O[C@]1(O)C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is CATUPQKMCLYNGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H5F3N2O5/c10-9(11,12)8(16)7(15)13-5-3-4(14(17)18)1-2-6(5)19-8/h1-3,16H,(H,13,15)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 278.14 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7013842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).