[nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate

C8H16N6O8 — CID 134883502

IUPAC[nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate
SMILESCCCN(CN(CN(COC(C)=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H16N6O8/c1-3-4-9(12(16)17)5-10(13(18)19)6-11(14(20)21)7-22-8(2)15/h3-7H2,1-2H3
InChIKeyTWZZNIZDFCSWJC-UHFFFAOYSA-N
MW324.25 g/mol
LogP-0.69
Rot. Bonds11

About [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate

[nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate (PubChem CID 134883502) has the molecular formula C8H16N6O8 and a molecular weight of 324.25 g/mol. Its IUPAC name is [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate.

Molecular Properties

Compound Name[nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate
PubChem CID134883502
Molecular FormulaC8H16N6O8
Molecular Weight324.25 g/mol
Exact Mass324.10
IUPAC Name[nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate
SMILESCCCN(CN(CN(COC(C)=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H16N6O8/c1-3-4-9(12(16)17)5-10(13(18)19)6-11(14(20)21)7-22-8(2)15/h3-7H2,1-2H3
InChIKeyTWZZNIZDFCSWJC-UHFFFAOYSA-N
XLogP-0.69
TPSA165.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 5-0.69
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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Related Compounds

[[[3-methylbutyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl acetate
CID 164576246
[acetyloxymethyl(nitro)amino]methyl acetate
CID 13352139
potassium nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]azanide
CID 134995159
N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide
CID 13244994
[butyl(nitro)amino] acetate
CID 134996088
ethane;2-[methyl(propyl)amino]ethyl acetate
CID 143043646
N-butyl-N-(2-hydroxyethyl)nitramide
CID 15403519
[amino-[2-(dipropylamino)ethyl]amino] nitrate
CID 170698241
N-ethyl-N-[(2Z)-2-hydroxyiminopropyl]nitramide
CID 15354890
acetyloxymercury;mercury(1+);nitrate
CID 142629064
(2-methyl-2-propylpentyl) acetate
CID 89417633
2-[methyl(propyl)amino]prop-2-enyl acetate
CID 163468141

Frequently Asked Questions

What is the IUPAC name of [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate?
The IUPAC name of [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate (CID 134883502) is [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate.
What is the SMILES notation for [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate?
The canonical SMILES for [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate is CCCN(CN(CN(COC(C)=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate?
The InChIKey is TWZZNIZDFCSWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O8/c1-3-4-9(12(16)17)5-10(13(18)19)6-11(14(20)21)7-22-8(2)15/h3-7H2,1-2H3.
What are the key properties of [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate?
[nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate has a molecular weight of 324.25 g/mol, XLogP of -0.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate is sourced from PubChem (CID 134883502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).