[5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate

C15H22N4O6 — CID 88996206

IUPAC[5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate
SMILESO=C(NCCO[N+](=O)[O-])C1=CN(COC(=O)N2CCCCC2)CC=C1
InChIInChI=1S/C15H22N4O6/c20-14(16-6-10-25-19(22)23)13-5-4-7-17(11-13)12-24-15(21)18-8-2-1-3-9-18/h4-5,11H,1-3,6-10,12H2,(H,16,20)
InChIKeyDTEWDYWHVPHCPH-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.65
Rot. Bonds7

About [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate

[5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate (PubChem CID 88996206) has the molecular formula C15H22N4O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate
PubChem CID88996206
Molecular FormulaC15H22N4O6
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name[5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate
SMILESO=C(NCCO[N+](=O)[O-])C1=CN(COC(=O)N2CCCCC2)CC=C1
InChIInChI=1S/C15H22N4O6/c20-14(16-6-10-25-19(22)23)13-5-4-7-17(11-13)12-24-15(21)18-8-2-1-3-9-18/h4-5,11H,1-3,6-10,12H2,(H,16,20)
InChIKeyDTEWDYWHVPHCPH-UHFFFAOYSA-N
XLogP0.65
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
CID 66555302
2-benzamidoethyl nitrate
CID 10536408
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322
[5-oxo-5-(piperidin-1-ylamino)pentyl] nitrate
CID 67829642
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
CID 67835919
2-aminoethyl piperidine-1-carboxylate
CID 58684414
1-[4-(5-carbamoyl-2H-pyridin-1-yl)butyl]-2H-pyridine-5-carboxamide
CID 53446705
ethyl azacycloundecane-1-carboxylate
CID 67670496
4-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 7964038
propyl azepane-1-carboxylate
CID 91585333

Frequently Asked Questions

What is the IUPAC name of [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate?
The IUPAC name of [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate (CID 88996206) is [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate?
The canonical SMILES for [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate is O=C(NCCO[N+](=O)[O-])C1=CN(COC(=O)N2CCCCC2)CC=C1.
What is the InChIKey of [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate?
The InChIKey is DTEWDYWHVPHCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O6/c20-14(16-6-10-25-19(22)23)13-5-4-7-17(11-13)12-24-15(21)18-8-2-1-3-9-18/h4-5,11H,1-3,6-10,12H2,(H,16,20).
What are the key properties of [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate?
[5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 88996206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).