(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione

C7H11N3O5 — CID 7333015

IUPAC(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione
SMILESCN1C(=O)N(C)[C@@H](O)[C@](C)([N+](=O)[O-])C1=O
InChIInChI=1S/C7H11N3O5/c1-7(10(14)15)4(11)8(2)6(13)9(3)5(7)12/h4,11H,1-3H3/t4-,7-/m0/s1
InChIKeyMJNNTSDEJJTOIW-FFWSUHOLSA-N
MW217.18 g/mol
LogP-1.14
Rot. Bonds1

About (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione

(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione (PubChem CID 7333015) has the molecular formula C7H11N3O5 and a molecular weight of 217.18 g/mol. Its IUPAC name is (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione
PubChem CID7333015
Molecular FormulaC7H11N3O5
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Name(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione
SMILESCN1C(=O)N(C)[C@@H](O)[C@](C)([N+](=O)[O-])C1=O
InChIInChI=1S/C7H11N3O5/c1-7(10(14)15)4(11)8(2)6(13)9(3)5(7)12/h4,11H,1-3H3/t4-,7-/m0/s1
InChIKeyMJNNTSDEJJTOIW-FFWSUHOLSA-N
XLogP-1.14
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
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

6-hydroxy-1,3,5,5-tetramethyl-1,3-diazinane-2,4-dione
CID 135040297
(5S,6R)-5,6-dihydroxy-1,3,5-trimethyl-1,3-diazinane-2,4-dione
CID 102238626
(5S)-5-hydroxy-1-methylimidazolidine-2,4-dione
CID 10057538
5,5-dihydroxy-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1201402
1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 134859786
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
4-hydroxy-1,3-dimethyl-6-(trifluoromethyl)-4H-pyrimidin-2-one
CID 162548687
(1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile
CID 98536402
1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4892595
(1R,4R)-1,2,4,5-tetramethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
CID 119057595
2,4,7,7,8,8-hexamethyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione
CID 23044137
6-hydroxy-1,5,5-trimethylpiperidin-2-one
CID 54231339

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione?
The IUPAC name of (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione (CID 7333015) is (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione?
The canonical SMILES for (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione is CN1C(=O)N(C)[C@@H](O)[C@](C)([N+](=O)[O-])C1=O.
What is the InChIKey of (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione?
The InChIKey is MJNNTSDEJJTOIW-FFWSUHOLSA-N. The full InChI is InChI=1S/C7H11N3O5/c1-7(10(14)15)4(11)8(2)6(13)9(3)5(7)12/h4,11H,1-3H3/t4-,7-/m0/s1.
What are the key properties of (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione?
(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione has a molecular weight of 217.18 g/mol, XLogP of -1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione is sourced from PubChem (CID 7333015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).