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

C4H6N4O12 — CID 5284553

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IUPAC[(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-]
InChIInChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+
InChIKeySNFOERUNNSHUGP-ZXZARUISSA-N
MW302.11 g/mol
LogP-1.44
Rot. Bonds11

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

[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate (PubChem CID 5284553) has the molecular formula C4H6N4O12 and a molecular weight of 302.11 g/mol. Its IUPAC name is [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate.

Molecular Properties

Compound Name[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
PubChem CID5284553
Molecular FormulaC4H6N4O12
Molecular Weight302.11 g/mol
Exact Mass302.00
IUPAC Name[(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-]
InChIInChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+
InChIKeySNFOERUNNSHUGP-ZXZARUISSA-N
XLogP-1.44
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.11
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 87220576
[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate
CID 177459956
[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate
CID 11853019
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
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
[(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
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
2-nitrobutyl nitrate
CID 54181921

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The IUPAC name of [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate (CID 5284553) is [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate.
What is the SMILES notation for [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The canonical SMILES for [(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-].
What is the InChIKey of [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The InChIKey is SNFOERUNNSHUGP-ZXZARUISSA-N. The full InChI is InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+.
What are the key properties of [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate has a molecular weight of 302.11 g/mol, XLogP of -1.44, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate is sourced from PubChem (CID 5284553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).