2-nitropentanoic acid

C5H9NO4 — CID 20559854

IUPAC2-nitropentanoic acid
SMILESCCCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C5H9NO4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)
InChIKeyZOQUFUUTAALPJD-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.52
Rot. Bonds4

About 2-nitropentanoic acid

2-nitropentanoic acid (PubChem CID 20559854) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 2-nitropentanoic acid.

Molecular Properties

Compound Name2-nitropentanoic acid
PubChem CID20559854
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name2-nitropentanoic acid
SMILESCCCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C5H9NO4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)
InChIKeyZOQUFUUTAALPJD-UHFFFAOYSA-N
XLogP0.52
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': '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 2-nitropentanoic acid?
The IUPAC name of 2-nitropentanoic acid (CID 20559854) is 2-nitropentanoic acid.
What is the SMILES notation for 2-nitropentanoic acid?
The canonical SMILES for 2-nitropentanoic acid is CCCC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitropentanoic acid?
The InChIKey is ZOQUFUUTAALPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-nitropentanoic acid?
2-nitropentanoic acid has a molecular weight of 147.13 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropentanoic acid is sourced from PubChem (CID 20559854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).