3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine

C13H18N2O3 — CID 134162661

IUPAC3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine
SMILESCCOc1ccccc1C1CN(C)CC1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-18-13-7-5-4-6-10(13)11-8-14(2)9-12(11)15(16)17/h4-7,11-12H,3,8-9H2,1-2H3
InChIKeyJWRMPQYPLKGCEK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.76
Rot. Bonds4

About 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine

3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine (PubChem CID 134162661) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine
PubChem CID134162661
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine
SMILESCCOc1ccccc1C1CN(C)CC1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-18-13-7-5-4-6-10(13)11-8-14(2)9-12(11)15(16)17/h4-7,11-12H,3,8-9H2,1-2H3
InChIKeyJWRMPQYPLKGCEK-UHFFFAOYSA-N
XLogP1.76
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.76
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 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine?
The IUPAC name of 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine (CID 134162661) is 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine is CCOc1ccccc1C1CN(C)CC1[N+](=O)[O-].
What is the InChIKey of 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine?
The InChIKey is JWRMPQYPLKGCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-18-13-7-5-4-6-10(13)11-8-14(2)9-12(11)15(16)17/h4-7,11-12H,3,8-9H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine?
3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine has a molecular weight of 250.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine is sourced from PubChem (CID 134162661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).