(1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate

C8H16N2O4 — CID 91221539

IUPAC(1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate
SMILESCC1(C)CCC(C)(CO[N+](=O)[O-])N1O
InChIInChI=1S/C8H16N2O4/c1-7(2)4-5-8(3,9(7)11)6-14-10(12)13/h11H,4-6H2,1-3H3
InChIKeyQOOVUCUEQFLDNC-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.22
Rot. Bonds3

About (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate

(1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate (PubChem CID 91221539) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate.

Molecular Properties

Compound Name(1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate
PubChem CID91221539
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate
SMILESCC1(C)CCC(C)(CO[N+](=O)[O-])N1O
InChIInChI=1S/C8H16N2O4/c1-7(2)4-5-8(3,9(7)11)6-14-10(12)13/h11H,4-6H2,1-3H3
InChIKeyQOOVUCUEQFLDNC-UHFFFAOYSA-N
XLogP1.22
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate?
The IUPAC name of (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate (CID 91221539) is (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate.
What is the SMILES notation for (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate?
The canonical SMILES for (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate is CC1(C)CCC(C)(CO[N+](=O)[O-])N1O.
What is the InChIKey of (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate?
The InChIKey is QOOVUCUEQFLDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-7(2)4-5-8(3,9(7)11)6-14-10(12)13/h11H,4-6H2,1-3H3.
What are the key properties of (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate?
(1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate has a molecular weight of 204.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5,5-trimethylpyrrolidin-2-yl)methyl nitrate is sourced from PubChem (CID 91221539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).