[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate

C8H14N6O15 — CID 11853019

IUPAC[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate
SMILESCN(C)C[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H14N6O15/c1-9(2)3-5(26-11(17)18)7(28-13(21)22)8(29-14(23)24)6(27-12(19)20)4-25-10(15)16/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyIVTVCXKREJFJKZ-LXGUWJNJSA-N
MW434.23 g/mol
LogP-1.94
Rot. Bonds16

About [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate

[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate (PubChem CID 11853019) has the molecular formula C8H14N6O15 and a molecular weight of 434.23 g/mol. Its IUPAC name is [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate.

Molecular Properties

Compound Name[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate
PubChem CID11853019
Molecular FormulaC8H14N6O15
Molecular Weight434.23 g/mol
Exact Mass434.05
IUPAC Name[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate
SMILESCN(C)C[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H14N6O15/c1-9(2)3-5(26-11(17)18)7(28-13(21)22)8(29-14(23)24)6(27-12(19)20)4-25-10(15)16/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyIVTVCXKREJFJKZ-LXGUWJNJSA-N
XLogP-1.94
TPSA265.09 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.23
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
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,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate
CID 177459956
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 87220576
[2-(dimethylamino)-1-ethoxyethyl] nitrate
CID 154091069
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
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
N,N-dimethyl-2,2-dinitroethanamine
CID 15751539
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate?
The IUPAC name of [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate (CID 11853019) is [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate.
What is the SMILES notation for [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate?
The canonical SMILES for [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate is CN(C)C[C@H](O[N+](=O)[O-])[C@@H](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 [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate?
The InChIKey is IVTVCXKREJFJKZ-LXGUWJNJSA-N. The full InChI is InChI=1S/C8H14N6O15/c1-9(2)3-5(26-11(17)18)7(28-13(21)22)8(29-14(23)24)6(27-12(19)20)4-25-10(15)16/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate?
[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate has a molecular weight of 434.23 g/mol, XLogP of -1.94, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate is sourced from PubChem (CID 11853019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).