ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one

C12H16N2O10 — CID 143764296

IUPACethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one
SMILESCC.O=C1N(c2ccc([N+](=O)[O-])cc2)C(O)(O)C(O)(O)OC1(O)O
InChIInChI=1S/C10H10N2O10.C2H6/c13-7-8(14,15)22-10(18,19)9(16,17)11(7)5-1-3-6(4-2-5)12(20)21;1-2/h1-4,14-19H;1-2H3
InChIKeyAGPQWLBFRSSXTM-UHFFFAOYSA-N
MW348.26 g/mol
LogP-2.10
Rot. Bonds2

About ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one

ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one (PubChem CID 143764296) has the molecular formula C12H16N2O10 and a molecular weight of 348.26 g/mol. Its IUPAC name is ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one.

Molecular Properties

Compound Nameethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one
PubChem CID143764296
Molecular FormulaC12H16N2O10
Molecular Weight348.26 g/mol
Exact Mass348.08
IUPAC Nameethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one
SMILESCC.O=C1N(c2ccc([N+](=O)[O-])cc2)C(O)(O)C(O)(O)OC1(O)O
InChIInChI=1S/C10H10N2O10.C2H6/c13-7-8(14,15)22-10(18,19)9(16,17)11(7)5-1-3-6(4-2-5)12(20)21;1-2/h1-4,14-19H;1-2H3
InChIKeyAGPQWLBFRSSXTM-UHFFFAOYSA-N
XLogP-2.10
TPSA194.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.26
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-4,4,5-trimethyl-1-(4-nitrophenyl)pyrrolidin-2-one
CID 23263783
2,2,3,3,5,5,6,6-octamethyl-4-(4-nitrophenyl)morpholine
CID 118584178
4,4-dimethyl-5-methylidene-1,3-bis(4-nitrophenyl)imidazolidin-2-one
CID 10067588
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one
CID 15863706
3,4-dimethyl-1-(4-nitrophenyl)pyrrole
CID 794697
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
N-methyl-3-(4-nitrophenyl)-1,3-oxazolidin-4-amine
CID 171513118
(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one
CID 40548725
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one
CID 139037539

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one?
The IUPAC name of ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one (CID 143764296) is ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one.
What is the SMILES notation for ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one?
The canonical SMILES for ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one is CC.O=C1N(c2ccc([N+](=O)[O-])cc2)C(O)(O)C(O)(O)OC1(O)O.
What is the InChIKey of ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one?
The InChIKey is AGPQWLBFRSSXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O10.C2H6/c13-7-8(14,15)22-10(18,19)9(16,17)11(7)5-1-3-6(4-2-5)12(20)21;1-2/h1-4,14-19H;1-2H3.
What are the key properties of ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one?
ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one has a molecular weight of 348.26 g/mol, XLogP of -2.10, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,5,5,6,6-hexahydroxy-4-(4-nitrophenyl)morpholin-3-one is sourced from PubChem (CID 143764296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).