5-nitrooxyheptanoic acid

C7H13NO5 — CID 76703184

IUPAC5-nitrooxyheptanoic acid
SMILESCCC(CCCC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-2-6(13-8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyXVPFXYVXMZXIMY-UHFFFAOYSA-N
MW191.18 g/mol
LogP1.23
Rot. Bonds7

About 5-nitrooxyheptanoic acid

5-nitrooxyheptanoic acid (PubChem CID 76703184) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is 5-nitrooxyheptanoic acid.

Molecular Properties

Compound Name5-nitrooxyheptanoic acid
PubChem CID76703184
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name5-nitrooxyheptanoic acid
SMILESCCC(CCCC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-2-6(13-8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyXVPFXYVXMZXIMY-UHFFFAOYSA-N
XLogP1.23
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
5-propanoyloxyheptanoic acid
CID 122451492
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
16-aminooxyoctadecanoic acid
CID 100989936
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890
5-icosanoyloxyheptanoic acid
CID 138303172
5-methyl-4-nitrooxyhexanoic acid
CID 87960888
(5R)-5-hydroxyheptanoic acid
CID 14029725
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
7-nitrooxy-3-oxooctanoic acid
CID 87498204
13-hydroperoxyoctadecanoic acid
CID 86209099

Frequently Asked Questions

What is the IUPAC name of 5-nitrooxyheptanoic acid?
The IUPAC name of 5-nitrooxyheptanoic acid (CID 76703184) is 5-nitrooxyheptanoic acid.
What is the SMILES notation for 5-nitrooxyheptanoic acid?
The canonical SMILES for 5-nitrooxyheptanoic acid is CCC(CCCC(=O)O)O[N+](=O)[O-].
What is the InChIKey of 5-nitrooxyheptanoic acid?
The InChIKey is XVPFXYVXMZXIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-2-6(13-8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 5-nitrooxyheptanoic acid?
5-nitrooxyheptanoic acid has a molecular weight of 191.18 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrooxyheptanoic acid is sourced from PubChem (CID 76703184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).