[4-(3-aminopropanoylamino)cyclohexyl] nitrate

C9H17N3O4 — CID 14799048

IUPAC[4-(3-aminopropanoylamino)cyclohexyl] nitrate
SMILESNCCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C9H17N3O4/c10-6-5-9(13)11-7-1-3-8(4-2-7)16-12(14)15/h7-8H,1-6,10H2,(H,11,13)
InChIKeyUGHMRYGHNJTYEA-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.03
Rot. Bonds5

About [4-(3-aminopropanoylamino)cyclohexyl] nitrate

[4-(3-aminopropanoylamino)cyclohexyl] nitrate (PubChem CID 14799048) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is [4-(3-aminopropanoylamino)cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-(3-aminopropanoylamino)cyclohexyl] nitrate
PubChem CID14799048
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name[4-(3-aminopropanoylamino)cyclohexyl] nitrate
SMILESNCCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C9H17N3O4/c10-6-5-9(13)11-7-1-3-8(4-2-7)16-12(14)15/h7-8H,1-6,10H2,(H,11,13)
InChIKeyUGHMRYGHNJTYEA-UHFFFAOYSA-N
XLogP-0.03
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(3-aminopropanoylamino)cyclohexyl] 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 [4-(3-aminopropanoylamino)cyclohexyl] nitrate?
The IUPAC name of [4-(3-aminopropanoylamino)cyclohexyl] nitrate (CID 14799048) is [4-(3-aminopropanoylamino)cyclohexyl] nitrate.
What is the SMILES notation for [4-(3-aminopropanoylamino)cyclohexyl] nitrate?
The canonical SMILES for [4-(3-aminopropanoylamino)cyclohexyl] nitrate is NCCC(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-aminopropanoylamino)cyclohexyl] nitrate?
The InChIKey is UGHMRYGHNJTYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c10-6-5-9(13)11-7-1-3-8(4-2-7)16-12(14)15/h7-8H,1-6,10H2,(H,11,13).
What are the key properties of [4-(3-aminopropanoylamino)cyclohexyl] nitrate?
[4-(3-aminopropanoylamino)cyclohexyl] nitrate has a molecular weight of 231.25 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropanoylamino)cyclohexyl] nitrate is sourced from PubChem (CID 14799048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).