3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol

C15H22N2O4 — CID 80744420

IUPAC3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
SMILESCCOc1cc(N2CCCC2CCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-2-21-15-10-13(9-14(11-15)17(19)20)16-7-3-5-12(16)6-4-8-18/h9-12,18H,2-8H2,1H3
InChIKeyQUDZGACVKUYEBR-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds7

About 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol

3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol (PubChem CID 80744420) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
PubChem CID80744420
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
SMILESCCOc1cc(N2CCCC2CCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-2-21-15-10-13(9-14(11-15)17(19)20)16-7-3-5-12(16)6-4-8-18/h9-12,18H,2-8H2,1H3
InChIKeyQUDZGACVKUYEBR-UHFFFAOYSA-N
XLogP2.73
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.73
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

[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol
CID 80743982
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 80743999
3-[1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 62477248
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
3-[1-(5-methyl-4-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 83271926
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
3-[1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 66279191
[1-(3-hydrazinyl-5-nitrophenyl)pyrrolidin-2-yl]methanol
CID 80898618
3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
2-[1-(3-methyl-5-nitrophenyl)piperidin-2-yl]ethanamine
CID 112649492

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol (CID 80744420) is 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol is CCOc1cc(N2CCCC2CCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol?
The InChIKey is QUDZGACVKUYEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-21-15-10-13(9-14(11-15)17(19)20)16-7-3-5-12(16)6-4-8-18/h9-12,18H,2-8H2,1H3.
What are the key properties of 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol?
3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol has a molecular weight of 294.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 80744420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).