[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone

C10H12N2O4S — CID 62370606

IUPAC[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCC(CO)C1
InChIInChI=1S/C10H12N2O4S/c13-6-7-3-4-11(5-7)10(14)8-1-2-9(17-8)12(15)16/h1-2,7,13H,3-6H2
InChIKeySWUBFOCWOZMNDR-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.11
Rot. Bonds3

About [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone

[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 62370606) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID62370606
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCC(CO)C1
InChIInChI=1S/C10H12N2O4S/c13-6-7-3-4-11(5-7)10(14)8-1-2-9(17-8)12(15)16/h1-2,7,13H,3-6H2
InChIKeySWUBFOCWOZMNDR-UHFFFAOYSA-N
XLogP1.11
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.11
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'}

Analyze [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)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-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 115774991
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114033539
(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 112628119
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202829
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 23284984
[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119395700

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 62370606) is [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is SWUBFOCWOZMNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c13-6-7-3-4-11(5-7)10(14)8-1-2-9(17-8)12(15)16/h1-2,7,13H,3-6H2.
What are the key properties of [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 256.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 62370606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).