3-bromo-4-nitropentan-1-ol

C5H10BrNO3 — CID 174456349

IUPAC3-bromo-4-nitropentan-1-ol
SMILESCC(C(Br)CCO)[N+](=O)[O-]
InChIInChI=1S/C5H10BrNO3/c1-4(7(9)10)5(6)2-3-8/h4-5,8H,2-3H2,1H3
InChIKeyVQIMVCBLCAWLER-UHFFFAOYSA-N
MW212.04 g/mol
LogP0.80
Rot. Bonds4

About 3-bromo-4-nitropentan-1-ol

3-bromo-4-nitropentan-1-ol (PubChem CID 174456349) has the molecular formula C5H10BrNO3 and a molecular weight of 212.04 g/mol. Its IUPAC name is 3-bromo-4-nitropentan-1-ol.

Molecular Properties

Compound Name3-bromo-4-nitropentan-1-ol
PubChem CID174456349
Molecular FormulaC5H10BrNO3
Molecular Weight212.04 g/mol
Exact Mass210.98
IUPAC Name3-bromo-4-nitropentan-1-ol
SMILESCC(C(Br)CCO)[N+](=O)[O-]
InChIInChI=1S/C5H10BrNO3/c1-4(7(9)10)5(6)2-3-8/h4-5,8H,2-3H2,1H3
InChIKeyVQIMVCBLCAWLER-UHFFFAOYSA-N
XLogP0.80
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.04
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-bromo-4-nitropentan-1-ol?
The IUPAC name of 3-bromo-4-nitropentan-1-ol (CID 174456349) is 3-bromo-4-nitropentan-1-ol.
What is the SMILES notation for 3-bromo-4-nitropentan-1-ol?
The canonical SMILES for 3-bromo-4-nitropentan-1-ol is CC(C(Br)CCO)[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-nitropentan-1-ol?
The InChIKey is VQIMVCBLCAWLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO3/c1-4(7(9)10)5(6)2-3-8/h4-5,8H,2-3H2,1H3.
What are the key properties of 3-bromo-4-nitropentan-1-ol?
3-bromo-4-nitropentan-1-ol has a molecular weight of 212.04 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitropentan-1-ol is sourced from PubChem (CID 174456349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).