2-(2-nitroethenyl)-1-benzothiophene

C10H7NO2S — CID 66801639

IUPAC2-(2-nitroethenyl)-1-benzothiophene
SMILESO=[N+]([O-])C=Cc1cc2ccccc2s1
InChIInChI=1S/C10H7NO2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-7H
InChIKeyNPUPTMQXBWIESM-UHFFFAOYSA-N
MW205.24 g/mol
LogP3.15
Rot. Bonds2

About 2-(2-nitroethenyl)-1-benzothiophene

2-(2-nitroethenyl)-1-benzothiophene (PubChem CID 66801639) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-(2-nitroethenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(2-nitroethenyl)-1-benzothiophene
PubChem CID66801639
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name2-(2-nitroethenyl)-1-benzothiophene
SMILESO=[N+]([O-])C=Cc1cc2ccccc2s1
InChIInChI=1S/C10H7NO2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-7H
InChIKeyNPUPTMQXBWIESM-UHFFFAOYSA-N
XLogP3.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroethenyl)-1-benzothiophene?
The IUPAC name of 2-(2-nitroethenyl)-1-benzothiophene (CID 66801639) is 2-(2-nitroethenyl)-1-benzothiophene.
What is the SMILES notation for 2-(2-nitroethenyl)-1-benzothiophene?
The canonical SMILES for 2-(2-nitroethenyl)-1-benzothiophene is O=[N+]([O-])C=Cc1cc2ccccc2s1.
What is the InChIKey of 2-(2-nitroethenyl)-1-benzothiophene?
The InChIKey is NPUPTMQXBWIESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-7H.
What are the key properties of 2-(2-nitroethenyl)-1-benzothiophene?
2-(2-nitroethenyl)-1-benzothiophene has a molecular weight of 205.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroethenyl)-1-benzothiophene is sourced from PubChem (CID 66801639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).