[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate

C7H13N3O7 — CID 145162030

IUPAC[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
SMILESCNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C7H13N3O7/c1-8-7(11)4-2-3-6(17-10(14)15)5-16-9(12)13/h6H,2-5H2,1H3,(H,8,11)
InChIKeyFFNAUIQABUQAND-UHFFFAOYSA-N
MW251.19 g/mol
LogP-0.31
Rot. Bonds9

About [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate

[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate (PubChem CID 145162030) has the molecular formula C7H13N3O7 and a molecular weight of 251.19 g/mol. Its IUPAC name is [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate.

Molecular Properties

Compound Name[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
PubChem CID145162030
Molecular FormulaC7H13N3O7
Molecular Weight251.19 g/mol
Exact Mass251.08
IUPAC Name[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
SMILESCNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C7H13N3O7/c1-8-7(11)4-2-3-6(17-10(14)15)5-16-9(12)13/h6H,2-5H2,1H3,(H,8,11)
InChIKeyFFNAUIQABUQAND-UHFFFAOYSA-N
XLogP-0.31
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate?
The IUPAC name of [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate (CID 145162030) is [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate.
What is the SMILES notation for [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate?
The canonical SMILES for [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate is CNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate?
The InChIKey is FFNAUIQABUQAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O7/c1-8-7(11)4-2-3-6(17-10(14)15)5-16-9(12)13/h6H,2-5H2,1H3,(H,8,11).
What are the key properties of [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate?
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate has a molecular weight of 251.19 g/mol, XLogP of -0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate is sourced from PubChem (CID 145162030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).