2-bromo-1-nitropropane

C3H6BrNO2 — CID 54153986

IUPAC2-bromo-1-nitropropane
SMILESCC(Br)C[N+](=O)[O-]
InChIInChI=1S/C3H6BrNO2/c1-3(4)2-5(6)7/h3H,2H2,1H3
InChIKeyOJTCHRVTNNKYDO-UHFFFAOYSA-N
MW167.99 g/mol
LogP1.05
Rot. Bonds2

About 2-bromo-1-nitropropane

2-bromo-1-nitropropane (PubChem CID 54153986) has the molecular formula C3H6BrNO2 and a molecular weight of 167.99 g/mol. Its IUPAC name is 2-bromo-1-nitropropane.

Molecular Properties

Compound Name2-bromo-1-nitropropane
PubChem CID54153986
Molecular FormulaC3H6BrNO2
Molecular Weight167.99 g/mol
Exact Mass166.96
IUPAC Name2-bromo-1-nitropropane
SMILESCC(Br)C[N+](=O)[O-]
InChIInChI=1S/C3H6BrNO2/c1-3(4)2-5(6)7/h3H,2H2,1H3
InChIKeyOJTCHRVTNNKYDO-UHFFFAOYSA-N
XLogP1.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.99
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-nitropropane?
The IUPAC name of 2-bromo-1-nitropropane (CID 54153986) is 2-bromo-1-nitropropane.
What is the SMILES notation for 2-bromo-1-nitropropane?
The canonical SMILES for 2-bromo-1-nitropropane is CC(Br)C[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-nitropropane?
The InChIKey is OJTCHRVTNNKYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrNO2/c1-3(4)2-5(6)7/h3H,2H2,1H3.
What are the key properties of 2-bromo-1-nitropropane?
2-bromo-1-nitropropane has a molecular weight of 167.99 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-nitropropane is sourced from PubChem (CID 54153986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).