6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione

C11H10N2O3S — CID 59410536

IUPAC6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
SMILESO=[N+]([O-])c1ccc2c(c1)NC(=S)C1(CCC1)O2
InChIInChI=1S/C11H10N2O3S/c14-13(15)7-2-3-9-8(6-7)12-10(17)11(16-9)4-1-5-11/h2-3,6H,1,4-5H2,(H,12,17)
InChIKeyXMCNVRMUZPFFEU-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.65
Rot. Bonds1

About 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione

6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione (PubChem CID 59410536) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione.

Molecular Properties

Compound Name6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
PubChem CID59410536
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
SMILESO=[N+]([O-])c1ccc2c(c1)NC(=S)C1(CCC1)O2
InChIInChI=1S/C11H10N2O3S/c14-13(15)7-2-3-9-8(6-7)12-10(17)11(16-9)4-1-5-11/h2-3,6H,1,4-5H2,(H,12,17)
InChIKeyXMCNVRMUZPFFEU-UHFFFAOYSA-N
XLogP2.65
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.65
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

2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
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
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 22667843
7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione
CID 22462447
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione
CID 122431991
2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957174
2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
CID 22623059
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one
CID 59058792

Frequently Asked Questions

What is the IUPAC name of 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione?
The IUPAC name of 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione (CID 59410536) is 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione.
What is the SMILES notation for 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione?
The canonical SMILES for 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione is O=[N+]([O-])c1ccc2c(c1)NC(=S)C1(CCC1)O2.
What is the InChIKey of 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione?
The InChIKey is XMCNVRMUZPFFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c14-13(15)7-2-3-9-8(6-7)12-10(17)11(16-9)4-1-5-11/h2-3,6H,1,4-5H2,(H,12,17).
What are the key properties of 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione?
6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione has a molecular weight of 250.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione is sourced from PubChem (CID 59410536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).