[4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate

C11H17N3O5 — CID 67780997

IUPAC[4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate
SMILESO=C1CCC(C(=O)NC2CCC(O[N+](=O)[O-])CC2)N1
InChIInChI=1S/C11H17N3O5/c15-10-6-5-9(13-10)11(16)12-7-1-3-8(4-2-7)19-14(17)18/h7-9H,1-6H2,(H,12,16)(H,13,15)
InChIKeyZYLGQVGBPZRPJW-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.10
Rot. Bonds4

About [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate

[4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate (PubChem CID 67780997) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate
PubChem CID67780997
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name[4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate
SMILESO=C1CCC(C(=O)NC2CCC(O[N+](=O)[O-])CC2)N1
InChIInChI=1S/C11H17N3O5/c15-10-6-5-9(13-10)11(16)12-7-1-3-8(4-2-7)19-14(17)18/h7-9H,1-6H2,(H,12,16)(H,13,15)
InChIKeyZYLGQVGBPZRPJW-UHFFFAOYSA-N
XLogP-0.10
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.10
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate?
The IUPAC name of [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate (CID 67780997) is [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate.
What is the SMILES notation for [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate?
The canonical SMILES for [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate is O=C1CCC(C(=O)NC2CCC(O[N+](=O)[O-])CC2)N1.
What is the InChIKey of [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate?
The InChIKey is ZYLGQVGBPZRPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c15-10-6-5-9(13-10)11(16)12-7-1-3-8(4-2-7)19-14(17)18/h7-9H,1-6H2,(H,12,16)(H,13,15).
What are the key properties of [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate?
[4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate has a molecular weight of 271.27 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-oxopyrrolidine-2-carbonyl)amino]cyclohexyl] nitrate is sourced from PubChem (CID 67780997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).