(2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol

C6H8N4O6 — CID 129230217

IUPAC(2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol
SMILESO=NC1C(O)[C@H](O)C(N=O)[C@H](N=O)[C@@H]1N=O
InChIInChI=1S/C6H8N4O6/c11-5-3(9-15)1(7-13)2(8-14)4(10-16)6(5)12/h1-6,11-12H/t1-,2+,3?,4?,5-,6?/m1/s1
InChIKeyGEANEJZYGYPFOS-OBXALCGXSA-N
MW232.15 g/mol
LogP-0.74
Rot. Bonds4

About (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol

(2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol (PubChem CID 129230217) has the molecular formula C6H8N4O6 and a molecular weight of 232.15 g/mol. Its IUPAC name is (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol.

Molecular Properties

Compound Name(2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol
PubChem CID129230217
Molecular FormulaC6H8N4O6
Molecular Weight232.15 g/mol
Exact Mass232.04
IUPAC Name(2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol
SMILESO=NC1C(O)[C@H](O)C(N=O)[C@H](N=O)[C@@H]1N=O
InChIInChI=1S/C6H8N4O6/c11-5-3(9-15)1(7-13)2(8-14)4(10-16)6(5)12/h1-6,11-12H/t1-,2+,3?,4?,5-,6?/m1/s1
InChIKeyGEANEJZYGYPFOS-OBXALCGXSA-N
XLogP-0.74
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol?
The IUPAC name of (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol (CID 129230217) is (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol.
What is the SMILES notation for (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol?
The canonical SMILES for (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol is O=NC1C(O)[C@H](O)C(N=O)[C@H](N=O)[C@@H]1N=O.
What is the InChIKey of (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol?
The InChIKey is GEANEJZYGYPFOS-OBXALCGXSA-N. The full InChI is InChI=1S/C6H8N4O6/c11-5-3(9-15)1(7-13)2(8-14)4(10-16)6(5)12/h1-6,11-12H/t1-,2+,3?,4?,5-,6?/m1/s1.
What are the key properties of (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol?
(2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol has a molecular weight of 232.15 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-3,4,5,6-tetranitrosocyclohexane-1,2-diol is sourced from PubChem (CID 129230217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).