4-nitropentan-1-ol

C5H11NO3 — CID 22000505

IUPAC4-nitropentan-1-ol
SMILESCC(CCCO)[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-5(6(8)9)3-2-4-7/h5,7H,2-4H2,1H3
InChIKeyJRNRLGRUKBLBRK-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.42
Rot. Bonds4

About 4-nitropentan-1-ol

4-nitropentan-1-ol (PubChem CID 22000505) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-nitropentan-1-ol.

Molecular Properties

Compound Name4-nitropentan-1-ol
PubChem CID22000505
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name4-nitropentan-1-ol
SMILESCC(CCCO)[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-5(6(8)9)3-2-4-7/h5,7H,2-4H2,1H3
InChIKeyJRNRLGRUKBLBRK-UHFFFAOYSA-N
XLogP0.42
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.42
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 4-nitropentan-1-ol?
The IUPAC name of 4-nitropentan-1-ol (CID 22000505) is 4-nitropentan-1-ol.
What is the SMILES notation for 4-nitropentan-1-ol?
The canonical SMILES for 4-nitropentan-1-ol is CC(CCCO)[N+](=O)[O-].
What is the InChIKey of 4-nitropentan-1-ol?
The InChIKey is JRNRLGRUKBLBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-5(6(8)9)3-2-4-7/h5,7H,2-4H2,1H3.
What are the key properties of 4-nitropentan-1-ol?
4-nitropentan-1-ol has a molecular weight of 133.15 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitropentan-1-ol is sourced from PubChem (CID 22000505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).