3-nitrobutan-1-ol

C4H9NO3 — CID 22157869

IUPAC3-nitrobutan-1-ol
SMILESCC(CCO)[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-4(2-3-6)5(7)8/h4,6H,2-3H2,1H3
InChIKeyXLAXIIXNAXMBRK-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.03
Rot. Bonds3

About 3-nitrobutan-1-ol

3-nitrobutan-1-ol (PubChem CID 22157869) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 3-nitrobutan-1-ol.

Molecular Properties

Compound Name3-nitrobutan-1-ol
PubChem CID22157869
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name3-nitrobutan-1-ol
SMILESCC(CCO)[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-4(2-3-6)5(7)8/h4,6H,2-3H2,1H3
InChIKeyXLAXIIXNAXMBRK-UHFFFAOYSA-N
XLogP0.03
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-nitrobutan-1-ol?
The IUPAC name of 3-nitrobutan-1-ol (CID 22157869) is 3-nitrobutan-1-ol.
What is the SMILES notation for 3-nitrobutan-1-ol?
The canonical SMILES for 3-nitrobutan-1-ol is CC(CCO)[N+](=O)[O-].
What is the InChIKey of 3-nitrobutan-1-ol?
The InChIKey is XLAXIIXNAXMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-4(2-3-6)5(7)8/h4,6H,2-3H2,1H3.
What are the key properties of 3-nitrobutan-1-ol?
3-nitrobutan-1-ol has a molecular weight of 119.12 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobutan-1-ol is sourced from PubChem (CID 22157869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).