[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate

C10H19N3O7 — CID 126759936

IUPAC[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate
SMILESCC1(C)C(CO[N+](=O)[O-])C(CO[N+](=O)[O-])C(C)(C)N1O
InChIInChI=1S/C10H19N3O7/c1-9(2)7(5-19-12(15)16)8(6-20-13(17)18)10(3,4)11(9)14/h7-8,14H,5-6H2,1-4H3
InChIKeyCDBMKXMUSGKVKG-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.90
Rot. Bonds6

About [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate

[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate (PubChem CID 126759936) has the molecular formula C10H19N3O7 and a molecular weight of 293.28 g/mol. Its IUPAC name is [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate.

Molecular Properties

Compound Name[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate
PubChem CID126759936
Molecular FormulaC10H19N3O7
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Name[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate
SMILESCC1(C)C(CO[N+](=O)[O-])C(CO[N+](=O)[O-])C(C)(C)N1O
InChIInChI=1S/C10H19N3O7/c1-9(2)7(5-19-12(15)16)8(6-20-13(17)18)10(3,4)11(9)14/h7-8,14H,5-6H2,1-4H3
InChIKeyCDBMKXMUSGKVKG-UHFFFAOYSA-N
XLogP0.90
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4-formamido-1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 123872105
(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate
CID 126753011
CID 53356909
CID 53356909
1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid
CID 85470233
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 141421485
[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate
CID 85470471
thiiran-2-ylmethyl nitrate
CID 11194356
[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate
CID 177409786
3-methylbut-2-enyl nitrate
CID 10219448
copper;ethyl nitrate
CID 146280081
[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
CID 138394254
2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 11659932

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate?
The IUPAC name of [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate (CID 126759936) is [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate.
What is the SMILES notation for [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate?
The canonical SMILES for [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate is CC1(C)C(CO[N+](=O)[O-])C(CO[N+](=O)[O-])C(C)(C)N1O.
What is the InChIKey of [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate?
The InChIKey is CDBMKXMUSGKVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O7/c1-9(2)7(5-19-12(15)16)8(6-20-13(17)18)10(3,4)11(9)14/h7-8,14H,5-6H2,1-4H3.
What are the key properties of [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate?
[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate has a molecular weight of 293.28 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate is sourced from PubChem (CID 126759936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).