1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone

C12H14N2O4 — CID 62916916

IUPAC1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(O)C1
InChIInChI=1S/C12H14N2O4/c15-11-5-6-13(8-11)12(16)7-9-1-3-10(4-2-9)14(17)18/h1-4,11,15H,5-8H2
InChIKeyADNJGOOLLQKESG-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.73
Rot. Bonds3

About 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone

1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 62916916) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
PubChem CID62916916
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(O)C1
InChIInChI=1S/C12H14N2O4/c15-11-5-6-13(8-11)12(16)7-9-1-3-10(4-2-9)14(17)18/h1-4,11,15H,5-8H2
InChIKeyADNJGOOLLQKESG-UHFFFAOYSA-N
XLogP0.73
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
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'}

Analyze 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
2-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029330
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
1-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-2-(4-nitrophenyl)ethanone
CID 112736898
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 79992733
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone (CID 62916916) is 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is ADNJGOOLLQKESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11-5-6-13(8-11)12(16)7-9-1-3-10(4-2-9)14(17)18/h1-4,11,15H,5-8H2.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone?
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 250.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 62916916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).