[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate

C7H9N7O21 — CID 177459956

IUPAC[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate
SMILESO=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])C(O[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C7H9N7O21/c15-8(16)29-1-3(31-10(19)20)5(33-12(23)24)7(35-14(27)28)6(34-13(25)26)4(32-11(21)22)2-30-9(17)18/h3-7H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyKVYCTDWNAJMNPM-KVTDHHQDSA-N
MW527.18 g/mol
LogP-2.71
Rot. Bonds20

About [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate

[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate (PubChem CID 177459956) has the molecular formula C7H9N7O21 and a molecular weight of 527.18 g/mol. Its IUPAC name is [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate.

Molecular Properties

Compound Name[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate
PubChem CID177459956
Molecular FormulaC7H9N7O21
Molecular Weight527.18 g/mol
Exact Mass526.99
IUPAC Name[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate
SMILESO=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])C(O[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C7H9N7O21/c15-8(16)29-1-3(31-10(19)20)5(33-12(23)24)7(35-14(27)28)6(34-13(25)26)4(32-11(21)22)2-30-9(17)18/h3-7H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyKVYCTDWNAJMNPM-KVTDHHQDSA-N
XLogP-2.71
TPSA366.59 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.18
LogP ≤ 5-2.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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

[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate
CID 11853019
butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 87220576
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
[1-(methylamino)-2-nitrooxyethyl] nitrate
CID 166756423
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
(3-bromo-2-methylpropyl) nitrate
CID 18714887
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate?
The IUPAC name of [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate (CID 177459956) is [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate.
What is the SMILES notation for [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate?
The canonical SMILES for [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate is O=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])C(O[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate?
The InChIKey is KVYCTDWNAJMNPM-KVTDHHQDSA-N. The full InChI is InChI=1S/C7H9N7O21/c15-8(16)29-1-3(31-10(19)20)5(33-12(23)24)7(35-14(27)28)6(34-13(25)26)4(32-11(21)22)2-30-9(17)18/h3-7H,1-2H2/t3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate?
[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate has a molecular weight of 527.18 g/mol, XLogP of -2.71, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate is sourced from PubChem (CID 177459956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).