(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol

C4H4N6O7 — CID 41010642

IUPAC(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol
SMILESO=[N+]([O-])N1c2nonc2N([N+](=O)[O-])[C@H](O)[C@H]1O
InChIInChI=1S/C4H4N6O7/c11-3-4(12)8(10(15)16)2-1(5-17-6-2)7(3)9(13)14/h3-4,11-12H/t3-,4-/m1/s1
InChIKeyQPLCHHFGZQKMSB-QWWZWVQMSA-N
MW248.11 g/mol
LogP-2.28
Rot. Bonds2

About (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol

(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol (PubChem CID 41010642) has the molecular formula C4H4N6O7 and a molecular weight of 248.11 g/mol. Its IUPAC name is (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol.

Molecular Properties

Compound Name(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol
PubChem CID41010642
Molecular FormulaC4H4N6O7
Molecular Weight248.11 g/mol
Exact Mass248.01
IUPAC Name(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol
SMILESO=[N+]([O-])N1c2nonc2N([N+](=O)[O-])[C@H](O)[C@H]1O
InChIInChI=1S/C4H4N6O7/c11-3-4(12)8(10(15)16)2-1(5-17-6-2)7(3)9(13)14/h3-4,11-12H/t3-,4-/m1/s1
InChIKeyQPLCHHFGZQKMSB-QWWZWVQMSA-N
XLogP-2.28
TPSA172.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol?
The IUPAC name of (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol (CID 41010642) is (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol.
What is the SMILES notation for (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol?
The canonical SMILES for (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol is O=[N+]([O-])N1c2nonc2N([N+](=O)[O-])[C@H](O)[C@H]1O.
What is the InChIKey of (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol?
The InChIKey is QPLCHHFGZQKMSB-QWWZWVQMSA-N. The full InChI is InChI=1S/C4H4N6O7/c11-3-4(12)8(10(15)16)2-1(5-17-6-2)7(3)9(13)14/h3-4,11-12H/t3-,4-/m1/s1.
What are the key properties of (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol?
(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol has a molecular weight of 248.11 g/mol, XLogP of -2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol is sourced from PubChem (CID 41010642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).