2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine

C13H18N2O4 — CID 80744438

IUPAC2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
SMILESCCOc1cc(OCC2CCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-2-18-12-6-11(15(16)17)7-13(8-12)19-9-10-4-3-5-14-10/h6-8,10,14H,2-5,9H2,1H3
InChIKeyQGRKMKBMDGEOIW-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.12
Rot. Bonds6

About 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine

2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine (PubChem CID 80744438) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
PubChem CID80744438
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
SMILESCCOc1cc(OCC2CCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-2-18-12-6-11(15(16)17)7-13(8-12)19-9-10-4-3-5-14-10/h6-8,10,14H,2-5,9H2,1H3
InChIKeyQGRKMKBMDGEOIW-UHFFFAOYSA-N
XLogP2.12
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.12
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-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
CID 112649703
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683914
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
6-methyl-4-[[(2R)-pyrrolidin-2-yl]methoxy]pyran-2-one
CID 99737462
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
CID 114695450
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine (CID 80744438) is 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine is CCOc1cc(OCC2CCCN2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is QGRKMKBMDGEOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-18-12-6-11(15(16)17)7-13(8-12)19-9-10-4-3-5-14-10/h6-8,10,14H,2-5,9H2,1H3.
What are the key properties of 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine?
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 266.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 80744438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).