4,5-dihydroxy-1,3-dinitroimidazolidin-2-one

C3H4N4O7 — CID 11160074

IUPAC4,5-dihydroxy-1,3-dinitroimidazolidin-2-one
SMILESO=C1N([N+](=O)[O-])C(O)C(O)N1[N+](=O)[O-]
InChIInChI=1S/C3H4N4O7/c8-1-2(9)5(7(13)14)3(10)4(1)6(11)12/h1-2,8-9H
InChIKeyVSLSIZGAOJLVBQ-UHFFFAOYSA-N
MW208.09 g/mol
LogP-2.26
Rot. Bonds2

About 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one

4,5-dihydroxy-1,3-dinitroimidazolidin-2-one (PubChem CID 11160074) has the molecular formula C3H4N4O7 and a molecular weight of 208.09 g/mol. Its IUPAC name is 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one.

Molecular Properties

Compound Name4,5-dihydroxy-1,3-dinitroimidazolidin-2-one
PubChem CID11160074
Molecular FormulaC3H4N4O7
Molecular Weight208.09 g/mol
Exact Mass208.01
IUPAC Name4,5-dihydroxy-1,3-dinitroimidazolidin-2-one
SMILESO=C1N([N+](=O)[O-])C(O)C(O)N1[N+](=O)[O-]
InChIInChI=1S/C3H4N4O7/c8-1-2(9)5(7(13)14)3(10)4(1)6(11)12/h1-2,8-9H
InChIKeyVSLSIZGAOJLVBQ-UHFFFAOYSA-N
XLogP-2.26
TPSA150.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol
CID 41010642
(NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide
CID 135027379
(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 7340165
3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 19612675
1-nitroazetidin-3-ol
CID 10701814
(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione
CID 7333015
tetrasilver;tetranitrate
CID 172745321
1-nitropiperidin-4-ol
CID 141406661
2,3,5,6-tetrachloro-1,4-dinitro-2H-pyridine
CID 19068131
1,5-dinitro-1,5-diazocane-3,7-dione
CID 10681055
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane
CID 158734747
silver;nitrate;hydrofluoride
CID 158525797

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one?
The IUPAC name of 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one (CID 11160074) is 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one.
What is the SMILES notation for 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one?
The canonical SMILES for 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one is O=C1N([N+](=O)[O-])C(O)C(O)N1[N+](=O)[O-].
What is the InChIKey of 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one?
The InChIKey is VSLSIZGAOJLVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O7/c8-1-2(9)5(7(13)14)3(10)4(1)6(11)12/h1-2,8-9H.
What are the key properties of 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one?
4,5-dihydroxy-1,3-dinitroimidazolidin-2-one has a molecular weight of 208.09 g/mol, XLogP of -2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-1,3-dinitroimidazolidin-2-one is sourced from PubChem (CID 11160074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).