3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine

C13H18N2O3 — CID 114796274

IUPAC3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
SMILESCc1cc([N+](=O)[O-])ccc1OCCC1CCNC1
InChIInChI=1S/C13H18N2O3/c1-10-8-12(15(16)17)2-3-13(10)18-7-5-11-4-6-14-9-11/h2-3,8,11,14H,4-7,9H2,1H3
InChIKeyBCVJRFHOIVQFBP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.28
Rot. Bonds5

About 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine

3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine (PubChem CID 114796274) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
PubChem CID114796274
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
SMILESCc1cc([N+](=O)[O-])ccc1OCCC1CCNC1
InChIInChI=1S/C13H18N2O3/c1-10-8-12(15(16)17)2-3-13(10)18-7-5-11-4-6-14-9-11/h2-3,8,11,14H,4-7,9H2,1H3
InChIKeyBCVJRFHOIVQFBP-UHFFFAOYSA-N
XLogP2.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.28
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

4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
CID 107391611
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
3-[2-(2-fluoro-4-nitrophenoxy)ethyl]azetidine
CID 107391619
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-methyl-5-nitro-2-(2-piperidin-3-ylethoxy)pyridine
CID 62475730
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
2-methyl-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624159
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795921

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine?
The IUPAC name of 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine (CID 114796274) is 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine?
The canonical SMILES for 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine is Cc1cc([N+](=O)[O-])ccc1OCCC1CCNC1.
What is the InChIKey of 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine?
The InChIKey is BCVJRFHOIVQFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-8-12(15(16)17)2-3-13(10)18-7-5-11-4-6-14-9-11/h2-3,8,11,14H,4-7,9H2,1H3.
What are the key properties of 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine?
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine has a molecular weight of 250.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 114796274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).