3-ethyl-4-nitropentan-1-ol

C7H15NO3 — CID 22000508

IUPAC3-ethyl-4-nitropentan-1-ol
SMILESCCC(CCO)C(C)[N+](=O)[O-]
InChIInChI=1S/C7H15NO3/c1-3-7(4-5-9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3
InChIKeyFHQGTWJIAUOEEJ-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.06
Rot. Bonds5

About 3-ethyl-4-nitropentan-1-ol

3-ethyl-4-nitropentan-1-ol (PubChem CID 22000508) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-ethyl-4-nitropentan-1-ol.

Molecular Properties

Compound Name3-ethyl-4-nitropentan-1-ol
PubChem CID22000508
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name3-ethyl-4-nitropentan-1-ol
SMILESCCC(CCO)C(C)[N+](=O)[O-]
InChIInChI=1S/C7H15NO3/c1-3-7(4-5-9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3
InChIKeyFHQGTWJIAUOEEJ-UHFFFAOYSA-N
XLogP1.06
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.06
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-ethyl-4-nitropentan-1-ol?
The IUPAC name of 3-ethyl-4-nitropentan-1-ol (CID 22000508) is 3-ethyl-4-nitropentan-1-ol.
What is the SMILES notation for 3-ethyl-4-nitropentan-1-ol?
The canonical SMILES for 3-ethyl-4-nitropentan-1-ol is CCC(CCO)C(C)[N+](=O)[O-].
What is the InChIKey of 3-ethyl-4-nitropentan-1-ol?
The InChIKey is FHQGTWJIAUOEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-3-7(4-5-9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-4-nitropentan-1-ol?
3-ethyl-4-nitropentan-1-ol has a molecular weight of 161.20 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-nitropentan-1-ol is sourced from PubChem (CID 22000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).