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

C3H6BrNO4 — CID 22119338

IUPAC2-bromo-1-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(O)C(Br)CO
InChIInChI=1S/C3H6BrNO4/c4-2(1-6)3(7)5(8)9/h2-3,6-7H,1H2
InChIKeySRHRIZPRFAUHCX-UHFFFAOYSA-N
MW199.99 g/mol
LogP-0.66
Rot. Bonds3

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

2-bromo-1-nitropropane-1,3-diol (PubChem CID 22119338) has the molecular formula C3H6BrNO4 and a molecular weight of 199.99 g/mol. Its IUPAC name is 2-bromo-1-nitropropane-1,3-diol.

Molecular Properties

Compound Name2-bromo-1-nitropropane-1,3-diol
PubChem CID22119338
Molecular FormulaC3H6BrNO4
Molecular Weight199.99 g/mol
Exact Mass198.95
IUPAC Name2-bromo-1-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(O)C(Br)CO
InChIInChI=1S/C3H6BrNO4/c4-2(1-6)3(7)5(8)9/h2-3,6-7H,1H2
InChIKeySRHRIZPRFAUHCX-UHFFFAOYSA-N
XLogP-0.66
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.99
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
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-nitropropane-1,3-diol?
The IUPAC name of 2-bromo-1-nitropropane-1,3-diol (CID 22119338) is 2-bromo-1-nitropropane-1,3-diol.
What is the SMILES notation for 2-bromo-1-nitropropane-1,3-diol?
The canonical SMILES for 2-bromo-1-nitropropane-1,3-diol is O=[N+]([O-])C(O)C(Br)CO.
What is the InChIKey of 2-bromo-1-nitropropane-1,3-diol?
The InChIKey is SRHRIZPRFAUHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrNO4/c4-2(1-6)3(7)5(8)9/h2-3,6-7H,1H2.
What are the key properties of 2-bromo-1-nitropropane-1,3-diol?
2-bromo-1-nitropropane-1,3-diol has a molecular weight of 199.99 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-nitropropane-1,3-diol is sourced from PubChem (CID 22119338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).