acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane

C20H48Br6N6O17 — CID 159511458

IUPACacetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane
SMILESC.C.C.C.CC(Br)(Br)[N+](=O)[O-].CC(Br)(CO)[N+](=O)[O-].CC(Br)(CO)[N+](=O)[O-].CC=O.CC=O.C[N+](=O)[O-].C[N+](=O)[O-].O=[N+]([O-])C(Br)(Br)CO
InChIInChI=1S/2C3H6BrNO3.C2H3Br2NO3.C2H3Br2NO2.2C2H4O.2CH3NO2.4CH4/c2*1-3(4,2-6)5(7)8;3-2(4,1-6)5(7)8;1-2(3,4)5(6)7;2*1-2-3;2*1-2(3)4;;;;/h2*6H,2H2,1H3;6H,1H2;1H3;2*2H,1H3;2*1H3;4*1H4
InChIKeyMAQRDGGKBDYKKK-UHFFFAOYSA-N
MW1124.05 g/mol
LogP5.90
Rot. Bonds7

About acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane

acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane (PubChem CID 159511458) has the molecular formula C20H48Br6N6O17 and a molecular weight of 1124.05 g/mol. Its IUPAC name is acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane.

Molecular Properties

Compound Nameacetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane
PubChem CID159511458
Molecular FormulaC20H48Br6N6O17
Molecular Weight1124.05 g/mol
Exact Mass1117.82
IUPAC Nameacetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane
SMILESC.C.C.C.CC(Br)(Br)[N+](=O)[O-].CC(Br)(CO)[N+](=O)[O-].CC(Br)(CO)[N+](=O)[O-].CC=O.CC=O.C[N+](=O)[O-].C[N+](=O)[O-].O=[N+]([O-])C(Br)(Br)CO
InChIInChI=1S/2C3H6BrNO3.C2H3Br2NO3.C2H3Br2NO2.2C2H4O.2CH3NO2.4CH4/c2*1-3(4,2-6)5(7)8;3-2(4,1-6)5(7)8;1-2(3,4)5(6)7;2*1-2-3;2*1-2(3)4;;;;/h2*6H,2H2,1H3;6H,1H2;1H3;2*2H,1H3;2*1H3;4*1H4
InChIKeyMAQRDGGKBDYKKK-UHFFFAOYSA-N
XLogP5.90
TPSA353.67 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.05
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane?
The IUPAC name of acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane (CID 159511458) is acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane.
What is the SMILES notation for acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane?
The canonical SMILES for acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane is C.C.C.C.CC(Br)(Br)[N+](=O)[O-].CC(Br)(CO)[N+](=O)[O-].CC(Br)(CO)[N+](=O)[O-].CC=O.CC=O.C[N+](=O)[O-].C[N+](=O)[O-].O=[N+]([O-])C(Br)(Br)CO.
What is the InChIKey of acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane?
The InChIKey is MAQRDGGKBDYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6BrNO3.C2H3Br2NO3.C2H3Br2NO2.2C2H4O.2CH3NO2.4CH4/c2*1-3(4,2-6)5(7)8;3-2(4,1-6)5(7)8;1-2(3,4)5(6)7;2*1-2-3;2*1-2(3)4;;;;/h2*6H,2H2,1H3;6H,1H2;1H3;2*2H,1H3;2*1H3;4*1H4.
What are the key properties of acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane?
acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane has a molecular weight of 1124.05 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane is sourced from PubChem (CID 159511458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).