1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine

C12H12N2O2S — CID 102086024

IUPAC1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine
SMILESO=[N+]([O-])c1ccc2sc(N3CCCC3)cc2c1
InChIInChI=1S/C12H12N2O2S/c15-14(16)10-3-4-11-9(7-10)8-12(17-11)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeySIVDRMPZTKSXHQ-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.41
Rot. Bonds2

About 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine

1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine (PubChem CID 102086024) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine
PubChem CID102086024
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine
SMILESO=[N+]([O-])c1ccc2sc(N3CCCC3)cc2c1
InChIInChI=1S/C12H12N2O2S/c15-14(16)10-3-4-11-9(7-10)8-12(17-11)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeySIVDRMPZTKSXHQ-UHFFFAOYSA-N
XLogP3.41
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
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'}

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Related Compounds

CID 131866422
CID 131866422
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 87235092
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
1-(1-benzothiophen-2-yl)aziridine
CID 14339463
N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine
CID 101493973
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine?
The IUPAC name of 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine (CID 102086024) is 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine.
What is the SMILES notation for 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine?
The canonical SMILES for 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine is O=[N+]([O-])c1ccc2sc(N3CCCC3)cc2c1.
What is the InChIKey of 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine?
The InChIKey is SIVDRMPZTKSXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-14(16)10-3-4-11-9(7-10)8-12(17-11)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine?
1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine has a molecular weight of 248.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine is sourced from PubChem (CID 102086024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).