nitroso 2,6-diaminohexaneperoxoate

C6H13N3O4 — CID 140572455

IUPACnitroso 2,6-diaminohexaneperoxoate
SMILESNCCCCC(N)C(=O)OON=O
InChIInChI=1S/C6H13N3O4/c7-4-2-1-3-5(8)6(10)12-13-9-11/h5H,1-4,7-8H2
InChIKeyAHUXHSXLETUCKI-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.40
Rot. Bonds7

About nitroso 2,6-diaminohexaneperoxoate

nitroso 2,6-diaminohexaneperoxoate (PubChem CID 140572455) has the molecular formula C6H13N3O4 and a molecular weight of 191.19 g/mol. Its IUPAC name is nitroso 2,6-diaminohexaneperoxoate.

Molecular Properties

Compound Namenitroso 2,6-diaminohexaneperoxoate
PubChem CID140572455
Molecular FormulaC6H13N3O4
Molecular Weight191.19 g/mol
Exact Mass191.09
IUPAC Namenitroso 2,6-diaminohexaneperoxoate
SMILESNCCCCC(N)C(=O)OON=O
InChIInChI=1S/C6H13N3O4/c7-4-2-1-3-5(8)6(10)12-13-9-11/h5H,1-4,7-8H2
InChIKeyAHUXHSXLETUCKI-UHFFFAOYSA-N
XLogP-0.40
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

amino (2S)-2,6-diaminohexanoate
CID 18651785
phosphono (2S)-2,6-diaminohexaneperoxoate
CID 54525667
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
dihydroxysilyl 2,6-diaminohexanoate
CID 173078416
dihydroxysilyl (2S)-2,6-diaminohexanoate
CID 123678119
formyl (2S)-2,6-diaminohexanoate
CID 57195999
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of nitroso 2,6-diaminohexaneperoxoate?
The IUPAC name of nitroso 2,6-diaminohexaneperoxoate (CID 140572455) is nitroso 2,6-diaminohexaneperoxoate.
What is the SMILES notation for nitroso 2,6-diaminohexaneperoxoate?
The canonical SMILES for nitroso 2,6-diaminohexaneperoxoate is NCCCCC(N)C(=O)OON=O.
What is the InChIKey of nitroso 2,6-diaminohexaneperoxoate?
The InChIKey is AHUXHSXLETUCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O4/c7-4-2-1-3-5(8)6(10)12-13-9-11/h5H,1-4,7-8H2.
What are the key properties of nitroso 2,6-diaminohexaneperoxoate?
nitroso 2,6-diaminohexaneperoxoate has a molecular weight of 191.19 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2,6-diaminohexaneperoxoate is sourced from PubChem (CID 140572455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).