2-bromo-1,1-dinitropropane

C3H5BrN2O4 — CID 174675977

IUPAC2-bromo-1,1-dinitropropane
SMILESCC(Br)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H5BrN2O4/c1-2(4)3(5(7)8)6(9)10/h2-3H,1H3
InChIKeyQTWVMWSONVLMEM-UHFFFAOYSA-N
MW212.99 g/mol
LogP0.65
Rot. Bonds3

About 2-bromo-1,1-dinitropropane

2-bromo-1,1-dinitropropane (PubChem CID 174675977) has the molecular formula C3H5BrN2O4 and a molecular weight of 212.99 g/mol. Its IUPAC name is 2-bromo-1,1-dinitropropane.

Molecular Properties

Compound Name2-bromo-1,1-dinitropropane
PubChem CID174675977
Molecular FormulaC3H5BrN2O4
Molecular Weight212.99 g/mol
Exact Mass211.94
IUPAC Name2-bromo-1,1-dinitropropane
SMILESCC(Br)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H5BrN2O4/c1-2(4)3(5(7)8)6(9)10/h2-3H,1H3
InChIKeyQTWVMWSONVLMEM-UHFFFAOYSA-N
XLogP0.65
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.99
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-bromo-1,1-dinitropropane?
The IUPAC name of 2-bromo-1,1-dinitropropane (CID 174675977) is 2-bromo-1,1-dinitropropane.
What is the SMILES notation for 2-bromo-1,1-dinitropropane?
The canonical SMILES for 2-bromo-1,1-dinitropropane is CC(Br)C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-bromo-1,1-dinitropropane?
The InChIKey is QTWVMWSONVLMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrN2O4/c1-2(4)3(5(7)8)6(9)10/h2-3H,1H3.
What are the key properties of 2-bromo-1,1-dinitropropane?
2-bromo-1,1-dinitropropane has a molecular weight of 212.99 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-dinitropropane is sourced from PubChem (CID 174675977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).