6-nitrooxyhexyl pyrrolidine-2-carboxylate

C11H20N2O5 — CID 69042373

IUPAC6-nitrooxyhexyl pyrrolidine-2-carboxylate
SMILESO=C(OCCCCCCO[N+](=O)[O-])C1CCCN1
InChIInChI=1S/C11H20N2O5/c14-11(10-6-5-7-12-10)17-8-3-1-2-4-9-18-13(15)16/h10,12H,1-9H2
InChIKeyBJJQWHRSIWSRGW-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.05
Rot. Bonds9

About 6-nitrooxyhexyl pyrrolidine-2-carboxylate

6-nitrooxyhexyl pyrrolidine-2-carboxylate (PubChem CID 69042373) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-nitrooxyhexyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name6-nitrooxyhexyl pyrrolidine-2-carboxylate
PubChem CID69042373
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name6-nitrooxyhexyl pyrrolidine-2-carboxylate
SMILESO=C(OCCCCCCO[N+](=O)[O-])C1CCCN1
InChIInChI=1S/C11H20N2O5/c14-11(10-6-5-7-12-10)17-8-3-1-2-4-9-18-13(15)16/h10,12H,1-9H2
InChIKeyBJJQWHRSIWSRGW-UHFFFAOYSA-N
XLogP1.05
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

heptyl pyrrolidine-2-carboxylate
CID 14777077
5-oxopentyl pyrrolidine-2-carboxylate
CID 150064601
octyl (2R)-piperidine-2-carboxylate
CID 11096763
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
3-(pyrrolidine-2-carbonylamino)propyl nitrate
CID 67830353
hexyl azocane-2-carboxylate
CID 114239843
3-aminopropyl piperidine-2-carboxylate
CID 71376838
3-(2-methoxyethoxy)propyl pyrrolidine-2-carboxylate
CID 103403172
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565
butyl (2S)-piperidine-2-carboxylate
CID 54130362
2-cyclobutylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202899

Frequently Asked Questions

What is the IUPAC name of 6-nitrooxyhexyl pyrrolidine-2-carboxylate?
The IUPAC name of 6-nitrooxyhexyl pyrrolidine-2-carboxylate (CID 69042373) is 6-nitrooxyhexyl pyrrolidine-2-carboxylate.
What is the SMILES notation for 6-nitrooxyhexyl pyrrolidine-2-carboxylate?
The canonical SMILES for 6-nitrooxyhexyl pyrrolidine-2-carboxylate is O=C(OCCCCCCO[N+](=O)[O-])C1CCCN1.
What is the InChIKey of 6-nitrooxyhexyl pyrrolidine-2-carboxylate?
The InChIKey is BJJQWHRSIWSRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5/c14-11(10-6-5-7-12-10)17-8-3-1-2-4-9-18-13(15)16/h10,12H,1-9H2.
What are the key properties of 6-nitrooxyhexyl pyrrolidine-2-carboxylate?
6-nitrooxyhexyl pyrrolidine-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 69042373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).