5-nitropentanoic acid

C5H9NO4 — CID 15420359

IUPAC5-nitropentanoic acid
SMILESO=C(O)CCCC[N+](=O)[O-]
InChIInChI=1S/C5H9NO4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)
InChIKeyHSBXRAOUBQXPEZ-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.52
Rot. Bonds5

About 5-nitropentanoic acid

5-nitropentanoic acid (PubChem CID 15420359) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 5-nitropentanoic acid.

Molecular Properties

Compound Name5-nitropentanoic acid
PubChem CID15420359
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name5-nitropentanoic acid
SMILESO=C(O)CCCC[N+](=O)[O-]
InChIInChI=1S/C5H9NO4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)
InChIKeyHSBXRAOUBQXPEZ-UHFFFAOYSA-N
XLogP0.52
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitropentanoic acid?
The IUPAC name of 5-nitropentanoic acid (CID 15420359) is 5-nitropentanoic acid.
What is the SMILES notation for 5-nitropentanoic acid?
The canonical SMILES for 5-nitropentanoic acid is O=C(O)CCCC[N+](=O)[O-].
What is the InChIKey of 5-nitropentanoic acid?
The InChIKey is HSBXRAOUBQXPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8).
What are the key properties of 5-nitropentanoic acid?
5-nitropentanoic acid has a molecular weight of 147.13 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropentanoic acid is sourced from PubChem (CID 15420359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).