[4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate

C12H21N3O4 — CID 67830371

IUPAC[4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate
SMILESO=C(NN1CCCCC1)C1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O4/c16-12(13-14-8-2-1-3-9-14)10-4-6-11(7-5-10)19-15(17)18/h10-11H,1-9H2,(H,13,16)
InChIKeyGADRUFFSMJPTJA-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.27
Rot. Bonds4

About [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate

[4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate (PubChem CID 67830371) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate
PubChem CID67830371
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name[4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate
SMILESO=C(NN1CCCCC1)C1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O4/c16-12(13-14-8-2-1-3-9-14)10-4-6-11(7-5-10)19-15(17)18/h10-11H,1-9H2,(H,13,16)
InChIKeyGADRUFFSMJPTJA-UHFFFAOYSA-N
XLogP1.27
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
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-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate?
The IUPAC name of [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate (CID 67830371) is [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate.
What is the SMILES notation for [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate?
The canonical SMILES for [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate is O=C(NN1CCCCC1)C1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate?
The InChIKey is GADRUFFSMJPTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c16-12(13-14-8-2-1-3-9-14)10-4-6-11(7-5-10)19-15(17)18/h10-11H,1-9H2,(H,13,16).
What are the key properties of [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate?
[4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate has a molecular weight of 271.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperidin-1-ylcarbamoyl)cyclohexyl] nitrate is sourced from PubChem (CID 67830371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).