(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate

C10H19N3O5 — CID 10220847

IUPAC(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate
SMILESCC1(C)CC(O[N+](=O)[O-])C(C(N)=O)C(C)(C)[NH+]1[O-]
InChIInChI=1S/C10H19N3O5/c1-9(2)5-6(18-13(16)17)7(8(11)14)10(3,4)12(9)15/h6-7,12H,5H2,1-4H3,(H2,11,14)
InChIKeyJCUPLGNORSGJJR-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.99
Rot. Bonds3

About (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate

(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate (PubChem CID 10220847) has the molecular formula C10H19N3O5 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate.

Molecular Properties

Compound Name(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate
PubChem CID10220847
Molecular FormulaC10H19N3O5
Molecular Weight261.28 g/mol
Exact Mass261.13
IUPAC Name(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate
SMILESCC1(C)CC(O[N+](=O)[O-])C(C(N)=O)C(C)(C)[NH+]1[O-]
InChIInChI=1S/C10H19N3O5/c1-9(2)5-6(18-13(16)17)7(8(11)14)10(3,4)12(9)15/h6-7,12H,5H2,1-4H3,(H2,11,14)
InChIKeyJCUPLGNORSGJJR-UHFFFAOYSA-N
XLogP-0.99
TPSA122.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.99
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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Related Compounds

(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) nitrate
CID 10220848
3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid
CID 67396924
[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate
CID 67399133
ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate
CID 151449279
CID 53356909
CID 53356909
(4-methyl-2-nitrooxycyclopentyl) nitrate
CID 143811821
(2-nitrooxycyclopentyl) nitrate
CID 90699417
(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate
CID 87995473
(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate
CID 85469903
[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate
CID 88572064
[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate
CID 46888472
(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid
CID 46220104

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate?
The IUPAC name of (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate (CID 10220847) is (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate.
What is the SMILES notation for (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate?
The canonical SMILES for (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate is CC1(C)CC(O[N+](=O)[O-])C(C(N)=O)C(C)(C)[NH+]1[O-].
What is the InChIKey of (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate?
The InChIKey is JCUPLGNORSGJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5/c1-9(2)5-6(18-13(16)17)7(8(11)14)10(3,4)12(9)15/h6-7,12H,5H2,1-4H3,(H2,11,14).
What are the key properties of (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate?
(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate has a molecular weight of 261.28 g/mol, XLogP of -0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) nitrate is sourced from PubChem (CID 10220847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).