5-nitrooctan-4-ol

C8H17NO3 — CID 22274844

IUPAC5-nitrooctan-4-ol
SMILESCCCC(O)C(CCC)[N+](=O)[O-]
InChIInChI=1S/C8H17NO3/c1-3-5-7(9(11)12)8(10)6-4-2/h7-8,10H,3-6H2,1-2H3
InChIKeySEICGYRRALKKBW-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.59
Rot. Bonds6

About 5-nitrooctan-4-ol

5-nitrooctan-4-ol (PubChem CID 22274844) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 5-nitrooctan-4-ol.

Molecular Properties

Compound Name5-nitrooctan-4-ol
PubChem CID22274844
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name5-nitrooctan-4-ol
SMILESCCCC(O)C(CCC)[N+](=O)[O-]
InChIInChI=1S/C8H17NO3/c1-3-5-7(9(11)12)8(10)6-4-2/h7-8,10H,3-6H2,1-2H3
InChIKeySEICGYRRALKKBW-UHFFFAOYSA-N
XLogP1.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.59
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 5-nitrooctan-4-ol?
The IUPAC name of 5-nitrooctan-4-ol (CID 22274844) is 5-nitrooctan-4-ol.
What is the SMILES notation for 5-nitrooctan-4-ol?
The canonical SMILES for 5-nitrooctan-4-ol is CCCC(O)C(CCC)[N+](=O)[O-].
What is the InChIKey of 5-nitrooctan-4-ol?
The InChIKey is SEICGYRRALKKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-3-5-7(9(11)12)8(10)6-4-2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 5-nitrooctan-4-ol?
5-nitrooctan-4-ol has a molecular weight of 175.23 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrooctan-4-ol is sourced from PubChem (CID 22274844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).