2-bromo-2-nitropropane;propane-1,3-diol

C6H14BrNO4 — CID 19877811

IUPAC2-bromo-2-nitropropane;propane-1,3-diol
SMILESCC(C)(Br)[N+](=O)[O-].OCCCO
InChIInChI=1S/C3H6BrNO2.C3H8O2/c1-3(2,4)5(6)7;4-2-1-3-5/h1-2H3;4-5H,1-3H2
InChIKeyCKTKLTMXORKMFU-UHFFFAOYSA-N
MW244.08 g/mol
LogP0.76
Rot. Bonds3

About 2-bromo-2-nitropropane;propane-1,3-diol

2-bromo-2-nitropropane;propane-1,3-diol (PubChem CID 19877811) has the molecular formula C6H14BrNO4 and a molecular weight of 244.08 g/mol. Its IUPAC name is 2-bromo-2-nitropropane;propane-1,3-diol.

Molecular Properties

Compound Name2-bromo-2-nitropropane;propane-1,3-diol
PubChem CID19877811
Molecular FormulaC6H14BrNO4
Molecular Weight244.08 g/mol
Exact Mass243.01
IUPAC Name2-bromo-2-nitropropane;propane-1,3-diol
SMILESCC(C)(Br)[N+](=O)[O-].OCCCO
InChIInChI=1S/C3H6BrNO2.C3H8O2/c1-3(2,4)5(6)7;4-2-1-3-5/h1-2H3;4-5H,1-3H2
InChIKeyCKTKLTMXORKMFU-UHFFFAOYSA-N
XLogP0.76
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-nitropropane;propane-1,3-diol?
The IUPAC name of 2-bromo-2-nitropropane;propane-1,3-diol (CID 19877811) is 2-bromo-2-nitropropane;propane-1,3-diol.
What is the SMILES notation for 2-bromo-2-nitropropane;propane-1,3-diol?
The canonical SMILES for 2-bromo-2-nitropropane;propane-1,3-diol is CC(C)(Br)[N+](=O)[O-].OCCCO.
What is the InChIKey of 2-bromo-2-nitropropane;propane-1,3-diol?
The InChIKey is CKTKLTMXORKMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrNO2.C3H8O2/c1-3(2,4)5(6)7;4-2-1-3-5/h1-2H3;4-5H,1-3H2.
What are the key properties of 2-bromo-2-nitropropane;propane-1,3-diol?
2-bromo-2-nitropropane;propane-1,3-diol has a molecular weight of 244.08 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitropropane;propane-1,3-diol is sourced from PubChem (CID 19877811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).