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

C11H14N2O4S — CID 115774991

IUPAC[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCC(CCO)C1
InChIInChI=1S/C11H14N2O4S/c14-6-4-8-3-5-12(7-8)11(15)9-1-2-10(18-9)13(16)17/h1-2,8,14H,3-7H2
InChIKeyOOEBSYLGZGTEOX-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.50
Rot. Bonds4

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

[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 115774991) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID115774991
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCC(CCO)C1
InChIInChI=1S/C11H14N2O4S/c14-6-4-8-3-5-12(7-8)11(15)9-1-2-10(18-9)13(16)17/h1-2,8,14H,3-7H2
InChIKeyOOEBSYLGZGTEOX-UHFFFAOYSA-N
XLogP1.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.50
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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Related Compounds

[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
(5-ethylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 113340498
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114033539
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796719
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 115774991) is [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCC(CCO)C1.
What is the InChIKey of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is OOEBSYLGZGTEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-6-4-8-3-5-12(7-8)11(15)9-1-2-10(18-9)13(16)17/h1-2,8,14H,3-7H2.
What are the key properties of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 270.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 115774991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).