5-bromo-5-nitropentan-2-ol

C5H10BrNO3 — CID 87279934

IUPAC5-bromo-5-nitropentan-2-ol
SMILESCC(O)CCC(Br)[N+](=O)[O-]
InChIInChI=1S/C5H10BrNO3/c1-4(8)2-3-5(6)7(9)10/h4-5,8H,2-3H2,1H3
InChIKeyILOQTSJFVUGNST-UHFFFAOYSA-N
MW212.04 g/mol
LogP1.15
Rot. Bonds4

About 5-bromo-5-nitropentan-2-ol

5-bromo-5-nitropentan-2-ol (PubChem CID 87279934) has the molecular formula C5H10BrNO3 and a molecular weight of 212.04 g/mol. Its IUPAC name is 5-bromo-5-nitropentan-2-ol.

Molecular Properties

Compound Name5-bromo-5-nitropentan-2-ol
PubChem CID87279934
Molecular FormulaC5H10BrNO3
Molecular Weight212.04 g/mol
Exact Mass210.98
IUPAC Name5-bromo-5-nitropentan-2-ol
SMILESCC(O)CCC(Br)[N+](=O)[O-]
InChIInChI=1S/C5H10BrNO3/c1-4(8)2-3-5(6)7(9)10/h4-5,8H,2-3H2,1H3
InChIKeyILOQTSJFVUGNST-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-5-nitropentan-2-ol?
The IUPAC name of 5-bromo-5-nitropentan-2-ol (CID 87279934) is 5-bromo-5-nitropentan-2-ol.
What is the SMILES notation for 5-bromo-5-nitropentan-2-ol?
The canonical SMILES for 5-bromo-5-nitropentan-2-ol is CC(O)CCC(Br)[N+](=O)[O-].
What is the InChIKey of 5-bromo-5-nitropentan-2-ol?
The InChIKey is ILOQTSJFVUGNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO3/c1-4(8)2-3-5(6)7(9)10/h4-5,8H,2-3H2,1H3.
What are the key properties of 5-bromo-5-nitropentan-2-ol?
5-bromo-5-nitropentan-2-ol has a molecular weight of 212.04 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-nitropentan-2-ol is sourced from PubChem (CID 87279934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).