butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate

C8H16N4O16 — CID 87220576

IUPACbutane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
SMILESO=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].OCC(O)C(O)CO
InChIInChI=1S/C4H6N4O12.C4H10O4/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12;5-1-3(7)4(8)2-6/h3-4H,1-2H2;3-8H,1-2H2/t3-,4+;
InChIKeyFGRJPKRIGBNWDH-HKTIBRIUSA-N
MW424.23 g/mol
LogP-3.75
Rot. Bonds14

About butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate

butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate (PubChem CID 87220576) has the molecular formula C8H16N4O16 and a molecular weight of 424.23 g/mol. Its IUPAC name is butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate.

Molecular Properties

Compound Namebutane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
PubChem CID87220576
Molecular FormulaC8H16N4O16
Molecular Weight424.23 g/mol
Exact Mass424.06
IUPAC Namebutane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
SMILESO=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].OCC(O)C(O)CO
InChIInChI=1S/C4H6N4O12.C4H10O4/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12;5-1-3(7)4(8)2-6/h3-4H,1-2H2;3-8H,1-2H2/t3-,4+;
InChIKeyFGRJPKRIGBNWDH-HKTIBRIUSA-N
XLogP-3.75
TPSA290.40 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.23
LogP ≤ 5-3.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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
[(2R,3S)-2,3,4-trihydroxybutyl] nitrate
CID 142732843
[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate
CID 177459956
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate
CID 11853019
1,2-dihydroxyundecan-3-yl nitrate
CID 15167145
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633
methanol;1-nitropropane-1,2,3-triol
CID 159478101
λ2-plumbane;1-nitropropane-1,2,3-triol
CID 174607017
azane;1,3-dihydroxypropan-2-yl nitrate
CID 139485194

Frequently Asked Questions

What is the IUPAC name of butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The IUPAC name of butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate (CID 87220576) is butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate.
What is the SMILES notation for butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The canonical SMILES for butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate is O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].OCC(O)C(O)CO.
What is the InChIKey of butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The InChIKey is FGRJPKRIGBNWDH-HKTIBRIUSA-N. The full InChI is InChI=1S/C4H6N4O12.C4H10O4/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12;5-1-3(7)4(8)2-6/h3-4H,1-2H2;3-8H,1-2H2/t3-,4+;.
What are the key properties of butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate has a molecular weight of 424.23 g/mol, XLogP of -3.75, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate is sourced from PubChem (CID 87220576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).