2-(2-nitropropyl)-1-benzothiophene

C11H11NO2S — CID 178078170

IUPAC2-(2-nitropropyl)-1-benzothiophene
SMILESCC(Cc1cc2ccccc2s1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO2S/c1-8(12(13)14)6-10-7-9-4-2-3-5-11(9)15-10/h2-5,7-8H,6H2,1H3
InChIKeyAQFBUVNAGURGBG-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.11
Rot. Bonds3

About 2-(2-nitropropyl)-1-benzothiophene

2-(2-nitropropyl)-1-benzothiophene (PubChem CID 178078170) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(2-nitropropyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(2-nitropropyl)-1-benzothiophene
PubChem CID178078170
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(2-nitropropyl)-1-benzothiophene
SMILESCC(Cc1cc2ccccc2s1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO2S/c1-8(12(13)14)6-10-7-9-4-2-3-5-11(9)15-10/h2-5,7-8H,6H2,1H3
InChIKeyAQFBUVNAGURGBG-UHFFFAOYSA-N
XLogP3.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
Benzo[b]thiophene-3-ethylamine, alpha-methyl-
CID 517826
N-[1-(1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 3692736
N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 10420133
2-[(E)-2-Nitroethenyl]benzo[b]thiophene
CID 66801638
(E)-5-fluoro-2-(2-nitrovinyl)benzo[b]thiophene
CID 66801961
5-Fluoro-2-(2-nitroethenyl)-1-benzothiophene
CID 66801962
6-Fluoro-2-(nitrosomethyl)-1-benzothiophene
CID 123423562
7-Fluoro-2-(nitrosomethyl)-1-benzothiophene
CID 123456439
5-Fluoro-2-(nitrosomethyl)-1-benzothiophene
CID 123861234
2-[(5-Bromo-2-fluorocyclohexa-1,5-dien-1-yl)-nitrosomethyl]-1-benzothiophene
CID 156255731
3-[(Z)-2-nitroethenyl]-1-benzothiophene
CID 5381027

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitropropyl)-1-benzothiophene?
The IUPAC name of 2-(2-nitropropyl)-1-benzothiophene (CID 178078170) is 2-(2-nitropropyl)-1-benzothiophene.
What is the SMILES notation for 2-(2-nitropropyl)-1-benzothiophene?
The canonical SMILES for 2-(2-nitropropyl)-1-benzothiophene is CC(Cc1cc2ccccc2s1)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitropropyl)-1-benzothiophene?
The InChIKey is AQFBUVNAGURGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8(12(13)14)6-10-7-9-4-2-3-5-11(9)15-10/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-(2-nitropropyl)-1-benzothiophene?
2-(2-nitropropyl)-1-benzothiophene has a molecular weight of 221.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitropropyl)-1-benzothiophene is sourced from PubChem (CID 178078170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).