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

C5H11N3O5 — CID 11074261

IUPAC1-[ethyl(nitro)amino]propan-2-yl nitrate
SMILESCCN(CC(C)O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H11N3O5/c1-3-6(7(9)10)4-5(2)13-8(11)12/h5H,3-4H2,1-2H3
InChIKeyXKFYMNNETNXIOM-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.10
Rot. Bonds6

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

1-[ethyl(nitro)amino]propan-2-yl nitrate (PubChem CID 11074261) has the molecular formula C5H11N3O5 and a molecular weight of 193.16 g/mol. Its IUPAC name is 1-[ethyl(nitro)amino]propan-2-yl nitrate.

Molecular Properties

Compound Name1-[ethyl(nitro)amino]propan-2-yl nitrate
PubChem CID11074261
Molecular FormulaC5H11N3O5
Molecular Weight193.16 g/mol
Exact Mass193.07
IUPAC Name1-[ethyl(nitro)amino]propan-2-yl nitrate
SMILESCCN(CC(C)O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H11N3O5/c1-3-6(7(9)10)4-5(2)13-8(11)12/h5H,3-4H2,1-2H3
InChIKeyXKFYMNNETNXIOM-UHFFFAOYSA-N
XLogP0.10
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.10
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'}

Analyze 1-[ethyl(nitro)amino]propan-2-yl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(nitro)amino]propan-2-yl nitrate?
The IUPAC name of 1-[ethyl(nitro)amino]propan-2-yl nitrate (CID 11074261) is 1-[ethyl(nitro)amino]propan-2-yl nitrate.
What is the SMILES notation for 1-[ethyl(nitro)amino]propan-2-yl nitrate?
The canonical SMILES for 1-[ethyl(nitro)amino]propan-2-yl nitrate is CCN(CC(C)O[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-[ethyl(nitro)amino]propan-2-yl nitrate?
The InChIKey is XKFYMNNETNXIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O5/c1-3-6(7(9)10)4-5(2)13-8(11)12/h5H,3-4H2,1-2H3.
What are the key properties of 1-[ethyl(nitro)amino]propan-2-yl nitrate?
1-[ethyl(nitro)amino]propan-2-yl nitrate has a molecular weight of 193.16 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(nitro)amino]propan-2-yl nitrate is sourced from PubChem (CID 11074261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).