2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione

C10H10N2O3S — CID 59410527

IUPAC2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2NC1=S
InChIInChI=1S/C10H10N2O3S/c1-10(2)9(16)11-7-5-6(12(13)14)3-4-8(7)15-10/h3-5H,1-2H3,(H,11,16)
InChIKeyOWNUZUGKSPVZST-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.51
Rot. Bonds1

About 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione

2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione (PubChem CID 59410527) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
PubChem CID59410527
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2NC1=S
InChIInChI=1S/C10H10N2O3S/c1-10(2)9(16)11-7-5-6(12(13)14)3-4-8(7)15-10/h3-5H,1-2H3,(H,11,16)
InChIKeyOWNUZUGKSPVZST-UHFFFAOYSA-N
XLogP2.51
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
CID 59410536
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
CID 22623059
4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
CID 59410535
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 131735470
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91948726
3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 623037

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione?
The IUPAC name of 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione (CID 59410527) is 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione.
What is the SMILES notation for 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione?
The canonical SMILES for 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione is CC1(C)Oc2ccc([N+](=O)[O-])cc2NC1=S.
What is the InChIKey of 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione?
The InChIKey is OWNUZUGKSPVZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-10(2)9(16)11-7-5-6(12(13)14)3-4-8(7)15-10/h3-5H,1-2H3,(H,11,16).
What are the key properties of 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione?
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione has a molecular weight of 238.27 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione is sourced from PubChem (CID 59410527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).