(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane

C8H14Br2N2O5 — CID 125484260

IUPAC(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane
SMILESCCCOC([C@@](C)(Br)[N+](=O)[O-])[C@@](C)(Br)[N+](=O)[O-]
InChIInChI=1S/C8H14Br2N2O5/c1-4-5-17-6(7(2,9)11(13)14)8(3,10)12(15)16/h6H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyJUKHIRNPGCRIDO-YUMQZZPRSA-N
MW378.02 g/mol
LogP2.56
Rot. Bonds7

About (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane

(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane (PubChem CID 125484260) has the molecular formula C8H14Br2N2O5 and a molecular weight of 378.02 g/mol. Its IUPAC name is (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane.

Molecular Properties

Compound Name(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane
PubChem CID125484260
Molecular FormulaC8H14Br2N2O5
Molecular Weight378.02 g/mol
Exact Mass375.93
IUPAC Name(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane
SMILESCCCOC([C@@](C)(Br)[N+](=O)[O-])[C@@](C)(Br)[N+](=O)[O-]
InChIInChI=1S/C8H14Br2N2O5/c1-4-5-17-6(7(2,9)11(13)14)8(3,10)12(15)16/h6H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyJUKHIRNPGCRIDO-YUMQZZPRSA-N
XLogP2.56
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.02
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane
CID 125484341
2-bromo-2-nitropentan-3-ol
CID 87280074
2,3-dibromo-2-nitrobutane
CID 119095456
(1-acetyloxy-2-bromo-2-nitropropyl) acetate
CID 88635349
dibutoxy(oxo)azanium;2-methyl-2-nitropropane
CID 87328716
1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
1-(nitromethoxy)propane
CID 126717739
2-bromo-2-nitropropan-1-ol;hydroperoxymethane
CID 174687508
2,2,3-trinitropentane
CID 154144394
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
(2R,3R)-2,3-dipropoxybutane
CID 118445331
2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine
CID 142765250

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane?
The IUPAC name of (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane (CID 125484260) is (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane.
What is the SMILES notation for (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane?
The canonical SMILES for (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane is CCCOC([C@@](C)(Br)[N+](=O)[O-])[C@@](C)(Br)[N+](=O)[O-].
What is the InChIKey of (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane?
The InChIKey is JUKHIRNPGCRIDO-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H14Br2N2O5/c1-4-5-17-6(7(2,9)11(13)14)8(3,10)12(15)16/h6H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane?
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane has a molecular weight of 378.02 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane is sourced from PubChem (CID 125484260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).