5-nitrooxy-5-oxopentanoic acid

C5H7NO6 — CID 57357084

IUPAC5-nitrooxy-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C5H7NO6/c7-4(8)2-1-3-5(9)12-6(10)11/h1-3H2,(H,7,8)
InChIKeyUPDILBBVYVZMPO-UHFFFAOYSA-N
MW177.11 g/mol
LogP-0.02
Rot. Bonds5

About 5-nitrooxy-5-oxopentanoic acid

5-nitrooxy-5-oxopentanoic acid (PubChem CID 57357084) has the molecular formula C5H7NO6 and a molecular weight of 177.11 g/mol. Its IUPAC name is 5-nitrooxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-nitrooxy-5-oxopentanoic acid
PubChem CID57357084
Molecular FormulaC5H7NO6
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name5-nitrooxy-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C5H7NO6/c7-4(8)2-1-3-5(9)12-6(10)11/h1-3H2,(H,7,8)
InChIKeyUPDILBBVYVZMPO-UHFFFAOYSA-N
XLogP-0.02
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-fluorooxy-5-oxopentanoic acid
CID 18466437
azane;bis(pentanedioic acid)
CID 138524332
erbium;pentanedioic acid
CID 87931794
CID 87067075
CID 87067075
pentanedioic acid;stibane
CID 173344083
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
nitro 2-hydroxyacetate
CID 141320086
nitro (Z)-docos-13-enoate
CID 174673640
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152

Frequently Asked Questions

What is the IUPAC name of 5-nitrooxy-5-oxopentanoic acid?
The IUPAC name of 5-nitrooxy-5-oxopentanoic acid (CID 57357084) is 5-nitrooxy-5-oxopentanoic acid.
What is the SMILES notation for 5-nitrooxy-5-oxopentanoic acid?
The canonical SMILES for 5-nitrooxy-5-oxopentanoic acid is O=C(O)CCCC(=O)O[N+](=O)[O-].
What is the InChIKey of 5-nitrooxy-5-oxopentanoic acid?
The InChIKey is UPDILBBVYVZMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6/c7-4(8)2-1-3-5(9)12-6(10)11/h1-3H2,(H,7,8).
What are the key properties of 5-nitrooxy-5-oxopentanoic acid?
5-nitrooxy-5-oxopentanoic acid has a molecular weight of 177.11 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrooxy-5-oxopentanoic acid is sourced from PubChem (CID 57357084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).