3-[(2,4-dinitrophenoxy)methyl]pyrrolidine

C11H13N3O5 — CID 62370512

IUPAC3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c15-13(16)9-1-2-11(10(5-9)14(17)18)19-7-8-3-4-12-6-8/h1-2,5,8,12H,3-4,6-7H2
InChIKeyRYHJOZGELLWEAQ-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.49
Rot. Bonds5

About 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine

3-[(2,4-dinitrophenoxy)methyl]pyrrolidine (PubChem CID 62370512) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
PubChem CID62370512
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c15-13(16)9-1-2-11(10(5-9)14(17)18)19-7-8-3-4-12-6-8/h1-2,5,8,12H,3-4,6-7H2
InChIKeyRYHJOZGELLWEAQ-UHFFFAOYSA-N
XLogP1.49
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
CID 62372465
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128
4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
CID 63736360
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline
CID 64588096
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306
3-(2,4-dinitrophenoxy)-4-methylpiperidine
CID 102954668
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine?
The IUPAC name of 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine (CID 62370512) is 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine is O=[N+]([O-])c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine?
The InChIKey is RYHJOZGELLWEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-13(16)9-1-2-11(10(5-9)14(17)18)19-7-8-3-4-12-6-8/h1-2,5,8,12H,3-4,6-7H2.
What are the key properties of 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine?
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine has a molecular weight of 267.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dinitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 62370512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).