2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone

C12H14N2O4 — CID 675693

IUPAC2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C12H14N2O4/c15-12(13-7-1-2-8-13)9-18-11-5-3-10(4-6-11)14(16)17/h3-6H,1-2,7-9H2
InChIKeyUQYFUARYMROWQH-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.60
Rot. Bonds4

About 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone

2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 675693) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID675693
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C12H14N2O4/c15-12(13-7-1-2-8-13)9-18-11-5-3-10(4-6-11)14(16)17/h3-6H,1-2,7-9H2
InChIKeyUQYFUARYMROWQH-UHFFFAOYSA-N
XLogP1.60
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.60
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 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone (CID 675693) is 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone is O=C(COc1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is UQYFUARYMROWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(13-7-1-2-8-13)9-18-11-5-3-10(4-6-11)14(16)17/h3-6H,1-2,7-9H2.
What are the key properties of 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone?
2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 250.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 675693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).