(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate

C9H18N2O3 — CID 141421485

IUPAC(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
SMILESCC1(C)CC(CO[N+](=O)[O-])C(C)(C)N1
InChIInChI=1S/C9H18N2O3/c1-8(2)5-7(6-14-11(12)13)9(3,4)10-8/h7,10H,5-6H2,1-4H3
InChIKeyNKIFTQNHSQGQGM-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.36
Rot. Bonds3

About (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate

(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate (PubChem CID 141421485) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate.

Molecular Properties

Compound Name(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
PubChem CID141421485
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
SMILESCC1(C)CC(CO[N+](=O)[O-])C(C)(C)N1
InChIInChI=1S/C9H18N2O3/c1-8(2)5-7(6-14-11(12)13)9(3,4)10-8/h7,10H,5-6H2,1-4H3
InChIKeyNKIFTQNHSQGQGM-UHFFFAOYSA-N
XLogP1.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate
CID 138723963
2,2,5,5-tetramethyl-3-(propoxymethyl)pyrrolidine
CID 145268424
tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate
CID 138723976
tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate
CID 138723945
[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate
CID 177409786
2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
CID 138724121
CID 140895380
CID 140895380
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]-2-oxoethyl]-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]acetate
CID 138724844
[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate
CID 126759936
N-(4-methylcyclohexyl)-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxymethyl]cyclohexane-1-carboxamide
CID 146527728
3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine
CID 22895099
1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate
CID 140895320

Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate?
The IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate (CID 141421485) is (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate.
What is the SMILES notation for (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate?
The canonical SMILES for (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate is CC1(C)CC(CO[N+](=O)[O-])C(C)(C)N1.
What is the InChIKey of (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate?
The InChIKey is NKIFTQNHSQGQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-8(2)5-7(6-14-11(12)13)9(3,4)10-8/h7,10H,5-6H2,1-4H3.
What are the key properties of (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate?
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate has a molecular weight of 202.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate is sourced from PubChem (CID 141421485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).