2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine

C14H20N2O4 — CID 80744324

IUPAC2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
SMILESCCCOc1cc(OCC2CCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-2-6-19-13-7-12(16(17)18)8-14(9-13)20-10-11-4-3-5-15-11/h7-9,11,15H,2-6,10H2,1H3
InChIKeyXUIUXDBEBFNKMD-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.51
Rot. Bonds7

About 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine

2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine (PubChem CID 80744324) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
PubChem CID80744324
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
SMILESCCCOc1cc(OCC2CCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-2-6-19-13-7-12(16(17)18)8-14(9-13)20-10-11-4-3-5-15-11/h7-9,11,15H,2-6,10H2,1H3
InChIKeyXUIUXDBEBFNKMD-UHFFFAOYSA-N
XLogP2.51
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.51
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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Related Compounds

2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
CID 112649703
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
CID 114695450
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
2-[2-(3-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 56830416
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine?
The IUPAC name of 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine (CID 80744324) is 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine.
What is the SMILES notation for 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine?
The canonical SMILES for 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine is CCCOc1cc(OCC2CCCN2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine?
The InChIKey is XUIUXDBEBFNKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-6-19-13-7-12(16(17)18)8-14(9-13)20-10-11-4-3-5-15-11/h7-9,11,15H,2-6,10H2,1H3.
What are the key properties of 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine?
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine has a molecular weight of 280.32 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 80744324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).