1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine

C13H18N2O3 — CID 803186

IUPAC1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine
SMILESCc1cc(OCCN2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14/h4-5,10H,2-3,6-9H2,1H3
InChIKeyRTUIDSJXWGKYHC-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine

1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine (PubChem CID 803186) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine
PubChem CID803186
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine
SMILESCc1cc(OCCN2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14/h4-5,10H,2-3,6-9H2,1H3
InChIKeyRTUIDSJXWGKYHC-UHFFFAOYSA-N
XLogP2.38
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine (CID 803186) is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine is Cc1cc(OCCN2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine?
The InChIKey is RTUIDSJXWGKYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine?
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine has a molecular weight of 250.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 803186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).