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

C15H22N2O4 — CID 75485013

IUPAC1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol
SMILESCCOc1cccc(N2CCCC2CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-3-21-14-8-4-7-13(15(14)17(19)20)16-9-5-6-12(16)10-11(2)18/h4,7-8,11-12,18H,3,5-6,9-10H2,1-2H3
InChIKeyUNXBFLLOPPBKSW-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds6

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

1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 75485013) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol
PubChem CID75485013
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol
SMILESCCOc1cccc(N2CCCC2CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-3-21-14-8-4-7-13(15(14)17(19)20)16-9-5-6-12(16)10-11(2)18/h4,7-8,11-12,18H,3,5-6,9-10H2,1-2H3
InChIKeyUNXBFLLOPPBKSW-UHFFFAOYSA-N
XLogP2.73
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol (CID 75485013) is 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol is CCOc1cccc(N2CCCC2CC(C)O)c1[N+](=O)[O-].
What is the InChIKey of 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol?
The InChIKey is UNXBFLLOPPBKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-21-14-8-4-7-13(15(14)17(19)20)16-9-5-6-12(16)10-11(2)18/h4,7-8,11-12,18H,3,5-6,9-10H2,1-2H3.
What are the key properties of 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol?
1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 294.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 75485013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).