2-nitrooxyhexanoic acid

C6H11NO5 — CID 13130235

IUPAC2-nitrooxyhexanoic acid
SMILESCCCCC(O[N+](=O)[O-])C(=O)O
InChIInChI=1S/C6H11NO5/c1-2-3-4-5(6(8)9)12-7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyJEDGAPUZBUOYQF-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.84
Rot. Bonds6

About 2-nitrooxyhexanoic acid

2-nitrooxyhexanoic acid (PubChem CID 13130235) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-nitrooxyhexanoic acid.

Molecular Properties

Compound Name2-nitrooxyhexanoic acid
PubChem CID13130235
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name2-nitrooxyhexanoic acid
SMILESCCCCC(O[N+](=O)[O-])C(=O)O
InChIInChI=1S/C6H11NO5/c1-2-3-4-5(6(8)9)12-7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyJEDGAPUZBUOYQF-UHFFFAOYSA-N
XLogP0.84
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.84
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

methane;2-nitrooxybutanoic acid
CID 173056358
2-nitrohexanoic acid
CID 57436977
(2S)-2-methoxyhexanoic acid
CID 129373931
2-(1-nitroethyl)hexanoic acid
CID 88804455
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
undecan-6-yl nitrate
CID 91750842
2-nitroheptanoic acid
CID 22237024
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-methoxypentacosanoic acid
CID 10476799
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-aminooxyheptanoic acid
CID 88524492

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyhexanoic acid?
The IUPAC name of 2-nitrooxyhexanoic acid (CID 13130235) is 2-nitrooxyhexanoic acid.
What is the SMILES notation for 2-nitrooxyhexanoic acid?
The canonical SMILES for 2-nitrooxyhexanoic acid is CCCCC(O[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-nitrooxyhexanoic acid?
The InChIKey is JEDGAPUZBUOYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5/c1-2-3-4-5(6(8)9)12-7(10)11/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-nitrooxyhexanoic acid?
2-nitrooxyhexanoic acid has a molecular weight of 177.16 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyhexanoic acid is sourced from PubChem (CID 13130235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).