[4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate

C8H14N2O5 — CID 15133158

IUPAC[4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate
SMILESO=C(CO)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C8H14N2O5/c11-5-8(12)9-6-1-3-7(4-2-6)15-10(13)14/h6-7,11H,1-5H2,(H,9,12)
InChIKeyQLLOCZKSEYCRTD-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.39
Rot. Bonds4

About [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate

[4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate (PubChem CID 15133158) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate
PubChem CID15133158
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name[4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate
SMILESO=C(CO)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C8H14N2O5/c11-5-8(12)9-6-1-3-7(4-2-6)15-10(13)14/h6-7,11H,1-5H2,(H,9,12)
InChIKeyQLLOCZKSEYCRTD-UHFFFAOYSA-N
XLogP-0.39
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.39
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-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate?
The IUPAC name of [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate (CID 15133158) is [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate.
What is the SMILES notation for [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate?
The canonical SMILES for [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate is O=C(CO)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate?
The InChIKey is QLLOCZKSEYCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c11-5-8(12)9-6-1-3-7(4-2-6)15-10(13)14/h6-7,11H,1-5H2,(H,9,12).
What are the key properties of [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate?
[4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate has a molecular weight of 218.21 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxyacetyl)amino]cyclohexyl] nitrate is sourced from PubChem (CID 15133158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).