1-[butyl(nitro)amino]propan-2-yl nitrate

C7H15N3O5 — CID 15326097

IUPAC1-[butyl(nitro)amino]propan-2-yl nitrate
SMILESCCCCN(CC(C)O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H15N3O5/c1-3-4-5-8(9(11)12)6-7(2)15-10(13)14/h7H,3-6H2,1-2H3
InChIKeyICUJRUHKLPLAID-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.88
Rot. Bonds8

About 1-[butyl(nitro)amino]propan-2-yl nitrate

1-[butyl(nitro)amino]propan-2-yl nitrate (PubChem CID 15326097) has the molecular formula C7H15N3O5 and a molecular weight of 221.21 g/mol. Its IUPAC name is 1-[butyl(nitro)amino]propan-2-yl nitrate.

Molecular Properties

Compound Name1-[butyl(nitro)amino]propan-2-yl nitrate
PubChem CID15326097
Molecular FormulaC7H15N3O5
Molecular Weight221.21 g/mol
Exact Mass221.10
IUPAC Name1-[butyl(nitro)amino]propan-2-yl nitrate
SMILESCCCCN(CC(C)O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H15N3O5/c1-3-4-5-8(9(11)12)6-7(2)15-10(13)14/h7H,3-6H2,1-2H3
InChIKeyICUJRUHKLPLAID-UHFFFAOYSA-N
XLogP0.88
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-[butyl(nitro)amino]propan-2-yl nitrate?
The IUPAC name of 1-[butyl(nitro)amino]propan-2-yl nitrate (CID 15326097) is 1-[butyl(nitro)amino]propan-2-yl nitrate.
What is the SMILES notation for 1-[butyl(nitro)amino]propan-2-yl nitrate?
The canonical SMILES for 1-[butyl(nitro)amino]propan-2-yl nitrate is CCCCN(CC(C)O[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-[butyl(nitro)amino]propan-2-yl nitrate?
The InChIKey is ICUJRUHKLPLAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O5/c1-3-4-5-8(9(11)12)6-7(2)15-10(13)14/h7H,3-6H2,1-2H3.
What are the key properties of 1-[butyl(nitro)amino]propan-2-yl nitrate?
1-[butyl(nitro)amino]propan-2-yl nitrate has a molecular weight of 221.21 g/mol, XLogP of 0.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(nitro)amino]propan-2-yl nitrate is sourced from PubChem (CID 15326097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).