2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine

C16H16N2O7S2 — CID 172985192

IUPAC2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine
SMILESNC1CS(=O)(=O)Oc2ccccc21.O=S1(=O)C/C(=N\O)c2ccccc2O1
InChIInChI=1S/C8H7NO4S.C8H9NO3S/c10-9-7-5-14(11,12)13-8-4-2-1-3-6(7)8;9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4,10H,5H2;1-4,7H,5,9H2/b9-7+;
InChIKeyXNPVBARSYOGYRZ-BXTVWIJMSA-N
MW412.45 g/mol
LogP1.00
Rot. Bonds

About 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine

2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine (PubChem CID 172985192) has the molecular formula C16H16N2O7S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine
PubChem CID172985192
Molecular FormulaC16H16N2O7S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Name2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine
SMILESNC1CS(=O)(=O)Oc2ccccc21.O=S1(=O)C/C(=N\O)c2ccccc2O1
InChIInChI=1S/C8H7NO4S.C8H9NO3S/c10-9-7-5-14(11,12)13-8-4-2-1-3-6(7)8;9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4,10H,5H2;1-4,7H,5,9H2/b9-7+;
InChIKeyXNPVBARSYOGYRZ-BXTVWIJMSA-N
XLogP1.00
TPSA145.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
CID 134963054
(4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
CID 139051098
(NZ)-N-(2-propan-2-yl-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 166853400
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate
CID 131869021
(2R,4R)-2-chloro-3,4-dihydro-2H-chromen-4-amine
CID 141093967
(NZ)-N-[(2S)-2-(4-chlorophenyl)-2,3-dihydrochromen-4-ylidene]hydroxylamine
CID 5399086
(1S,3R)-3-amino-2,3-dihydro-1H-inden-1-ol
CID 12013036
(3S)-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119030525
(2R,4E)-4-hydroxyimino-2-(trifluoromethyl)-3H-chromen-2-ol
CID 7285232
4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 171776374
2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol
CID 73352124

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine?
The IUPAC name of 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine (CID 172985192) is 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine.
What is the SMILES notation for 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine?
The canonical SMILES for 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine is NC1CS(=O)(=O)Oc2ccccc21.O=S1(=O)C/C(=N\O)c2ccccc2O1.
What is the InChIKey of 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine?
The InChIKey is XNPVBARSYOGYRZ-BXTVWIJMSA-N. The full InChI is InChI=1S/C8H7NO4S.C8H9NO3S/c10-9-7-5-14(11,12)13-8-4-2-1-3-6(7)8;9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4,10H,5H2;1-4,7H,5,9H2/b9-7+;.
What are the key properties of 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine?
2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine has a molecular weight of 412.45 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine is sourced from PubChem (CID 172985192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).