[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone

C13H16N2O4 — CID 115746394

IUPAC[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCC(CCO)C1
InChIInChI=1S/C13H16N2O4/c16-8-6-10-5-7-14(9-10)13(17)11-3-1-2-4-12(11)15(18)19/h1-4,10,16H,5-9H2
InChIKeyYLYOEWRTVDQXFV-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.44
Rot. Bonds4

About [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone

[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 115746394) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
PubChem CID115746394
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCC(CCO)C1
InChIInChI=1S/C13H16N2O4/c16-8-6-10-5-7-14(9-10)13(17)11-3-1-2-4-12(11)15(18)19/h1-4,10,16H,5-9H2
InChIKeyYLYOEWRTVDQXFV-UHFFFAOYSA-N
XLogP1.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.44
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 [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone 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

[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 115774991
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
[3-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65463040
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone (CID 115746394) is [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCC(CCO)C1.
What is the InChIKey of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is YLYOEWRTVDQXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-8-6-10-5-7-14(9-10)13(17)11-3-1-2-4-12(11)15(18)19/h1-4,10,16H,5-9H2.
What are the key properties of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 115746394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).