[5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate

C9H19N3O4 — CID 14799027

IUPAC[5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate
SMILESCN(C)CCNC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C9H19N3O4/c1-11(2)7-6-10-9(13)5-3-4-8-16-12(14)15/h3-8H2,1-2H3,(H,10,13)
InChIKeyUSARJAHJYUBDNK-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.04
Rot. Bonds9

About [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate

[5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate (PubChem CID 14799027) has the molecular formula C9H19N3O4 and a molecular weight of 233.27 g/mol. Its IUPAC name is [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate
PubChem CID14799027
Molecular FormulaC9H19N3O4
Molecular Weight233.27 g/mol
Exact Mass233.14
IUPAC Name[5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate
SMILESCN(C)CCNC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C9H19N3O4/c1-11(2)7-6-10-9(13)5-3-4-8-16-12(14)15/h3-8H2,1-2H3,(H,10,13)
InChIKeyUSARJAHJYUBDNK-UHFFFAOYSA-N
XLogP0.04
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate?
The IUPAC name of [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate (CID 14799027) is [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate.
What is the SMILES notation for [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate?
The canonical SMILES for [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate is CN(C)CCNC(=O)CCCCO[N+](=O)[O-].
What is the InChIKey of [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate?
The InChIKey is USARJAHJYUBDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4/c1-11(2)7-6-10-9(13)5-3-4-8-16-12(14)15/h3-8H2,1-2H3,(H,10,13).
What are the key properties of [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate?
[5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate has a molecular weight of 233.27 g/mol, XLogP of 0.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(dimethylamino)ethylamino]-5-oxopentyl] nitrate is sourced from PubChem (CID 14799027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).