[[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate

C10H20N6O8 — CID 164576246

IUPAC[[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate
SMILESCC(=O)OCN(CN(CN(CCC(C)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H20N6O8/c1-9(2)4-5-11(14(18)19)6-12(15(20)21)7-13(16(22)23)8-24-10(3)17/h9H,4-8H2,1-3H3
InChIKeyPURAIGLAMQWCHZ-UHFFFAOYSA-N
MW352.30 g/mol
LogP-0.05
Rot. Bonds12

About [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate

[[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate (PubChem CID 164576246) has the molecular formula C10H20N6O8 and a molecular weight of 352.30 g/mol. Its IUPAC name is [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate.

Molecular Properties

Compound Name[[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate
PubChem CID164576246
Molecular FormulaC10H20N6O8
Molecular Weight352.30 g/mol
Exact Mass352.13
IUPAC Name[[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate
SMILESCC(=O)OCN(CN(CN(CCC(C)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H20N6O8/c1-9(2)4-5-11(14(18)19)6-12(15(20)21)7-13(16(22)23)8-24-10(3)17/h9H,4-8H2,1-3H3
InChIKeyPURAIGLAMQWCHZ-UHFFFAOYSA-N
XLogP-0.05
TPSA165.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate?
The IUPAC name of [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate (CID 164576246) is [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate.
What is the SMILES notation for [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate?
The canonical SMILES for [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate is CC(=O)OCN(CN(CN(CCC(C)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate?
The InChIKey is PURAIGLAMQWCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N6O8/c1-9(2)4-5-11(14(18)19)6-12(15(20)21)7-13(16(22)23)8-24-10(3)17/h9H,4-8H2,1-3H3.
What are the key properties of [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate?
[[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate has a molecular weight of 352.30 g/mol, XLogP of -0.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate is sourced from PubChem (CID 164576246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).