(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane

C8H14Br2N2O5 — CID 125484341

IUPAC(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane
SMILESCC(C)OC([C@@](C)(Br)[N+](=O)[O-])[C@@](C)(Br)[N+](=O)[O-]
InChIInChI=1S/C8H14Br2N2O5/c1-5(2)17-6(7(3,9)11(13)14)8(4,10)12(15)16/h5-6H,1-4H3/t7-,8-/m0/s1
InChIKeyVWKSBTGMSVHRNH-YUMQZZPRSA-N
MW378.02 g/mol
LogP2.56
Rot. Bonds6

About (2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane

(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane (PubChem CID 125484341) 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-propan-2-yloxypentane.

Molecular Properties

Compound Name(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane
PubChem CID125484341
Molecular FormulaC8H14Br2N2O5
Molecular Weight378.02 g/mol
Exact Mass375.93
IUPAC Name(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane
SMILESCC(C)OC([C@@](C)(Br)[N+](=O)[O-])[C@@](C)(Br)[N+](=O)[O-]
InChIInChI=1S/C8H14Br2N2O5/c1-5(2)17-6(7(3,9)11(13)14)8(4,10)12(15)16/h5-6H,1-4H3/t7-,8-/m0/s1
InChIKeyVWKSBTGMSVHRNH-YUMQZZPRSA-N
XLogP2.56
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

2,3-dibromo-2-nitrobutane
CID 119095456
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane
CID 125484260
(1-acetyloxy-2-bromo-2-nitropropyl) acetate
CID 88635349
2-bromo-2-nitropentan-3-ol
CID 87280074
(2-bromo-3-formyloxy-2-nitropropyl) formate
CID 23359447
2,2-dimethylpropane trinitrate
CID 18674756
2,3,4-trimethylpentan-3-yl nitrate
CID 139910375
2-bromo-2-nitropropan-1-ol;hydroperoxymethane
CID 174687508
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
CID 19069850
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
CID 114496076

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane?
The IUPAC name of (2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane (CID 125484341) is (2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane.
What is the SMILES notation for (2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane?
The canonical SMILES for (2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane is CC(C)OC([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-propan-2-yloxypentane?
The InChIKey is VWKSBTGMSVHRNH-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H14Br2N2O5/c1-5(2)17-6(7(3,9)11(13)14)8(4,10)12(15)16/h5-6H,1-4H3/t7-,8-/m0/s1.
What are the key properties of (2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane?
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane has a molecular weight of 378.02 g/mol, XLogP of 2.56, 6 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-propan-2-yloxypentane is sourced from PubChem (CID 125484341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).