2-(5,6-dinitrooxyhexanoylamino)acetic acid

C8H13N3O9 — CID 145162002

IUPAC2-(5,6-dinitrooxyhexanoylamino)acetic acid
SMILESO=C(O)CNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H13N3O9/c12-7(9-4-8(13)14)3-1-2-6(20-11(17)18)5-19-10(15)16/h6H,1-5H2,(H,9,12)(H,13,14)
InChIKeyKHQANDFJDGZTDT-UHFFFAOYSA-N
MW295.20 g/mol
LogP-0.86
Rot. Bonds11

About 2-(5,6-dinitrooxyhexanoylamino)acetic acid

2-(5,6-dinitrooxyhexanoylamino)acetic acid (PubChem CID 145162002) has the molecular formula C8H13N3O9 and a molecular weight of 295.20 g/mol. Its IUPAC name is 2-(5,6-dinitrooxyhexanoylamino)acetic acid.

Molecular Properties

Compound Name2-(5,6-dinitrooxyhexanoylamino)acetic acid
PubChem CID145162002
Molecular FormulaC8H13N3O9
Molecular Weight295.20 g/mol
Exact Mass295.07
IUPAC Name2-(5,6-dinitrooxyhexanoylamino)acetic acid
SMILESO=C(O)CNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H13N3O9/c12-7(9-4-8(13)14)3-1-2-6(20-11(17)18)5-19-10(15)16/h6H,1-5H2,(H,9,12)(H,13,14)
InChIKeyKHQANDFJDGZTDT-UHFFFAOYSA-N
XLogP-0.86
TPSA171.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
CID 91548180
5-nitrooxyheptanoic acid
CID 76703184
2-(5-hydroxyhexanoylamino)acetic acid
CID 131802905
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53373324
2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777
2-(3-nitropropanoylamino)acetic acid
CID 100916217
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
CID 58209361

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dinitrooxyhexanoylamino)acetic acid?
The IUPAC name of 2-(5,6-dinitrooxyhexanoylamino)acetic acid (CID 145162002) is 2-(5,6-dinitrooxyhexanoylamino)acetic acid.
What is the SMILES notation for 2-(5,6-dinitrooxyhexanoylamino)acetic acid?
The canonical SMILES for 2-(5,6-dinitrooxyhexanoylamino)acetic acid is O=C(O)CNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 2-(5,6-dinitrooxyhexanoylamino)acetic acid?
The InChIKey is KHQANDFJDGZTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O9/c12-7(9-4-8(13)14)3-1-2-6(20-11(17)18)5-19-10(15)16/h6H,1-5H2,(H,9,12)(H,13,14).
What are the key properties of 2-(5,6-dinitrooxyhexanoylamino)acetic acid?
2-(5,6-dinitrooxyhexanoylamino)acetic acid has a molecular weight of 295.20 g/mol, XLogP of -0.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dinitrooxyhexanoylamino)acetic acid is sourced from PubChem (CID 145162002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).