2-(4-chloro-2-nitrophenyl)-1-benzothiophene

C14H8ClNO2S — CID 46228131

IUPAC2-(4-chloro-2-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1cc2ccccc2s1
InChIInChI=1S/C14H8ClNO2S/c15-10-5-6-11(12(8-10)16(17)18)14-7-9-3-1-2-4-13(9)19-14/h1-8H
InChIKeyJDONEMLNQJESDU-UHFFFAOYSA-N
MW289.74 g/mol
LogP5.13
Rot. Bonds2

About 2-(4-chloro-2-nitrophenyl)-1-benzothiophene

2-(4-chloro-2-nitrophenyl)-1-benzothiophene (PubChem CID 46228131) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)-1-benzothiophene
PubChem CID46228131
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name2-(4-chloro-2-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1cc2ccccc2s1
InChIInChI=1S/C14H8ClNO2S/c15-10-5-6-11(12(8-10)16(17)18)14-7-9-3-1-2-4-13(9)19-14/h1-8H
InChIKeyJDONEMLNQJESDU-UHFFFAOYSA-N
XLogP5.13
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.74
LogP ≤ 55.13
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-(4-chloro-2-nitrophenyl)-1-benzothiophene?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)-1-benzothiophene (CID 46228131) is 2-(4-chloro-2-nitrophenyl)-1-benzothiophene.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)-1-benzothiophene?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)-1-benzothiophene is O=[N+]([O-])c1cc(Cl)ccc1-c1cc2ccccc2s1.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)-1-benzothiophene?
The InChIKey is JDONEMLNQJESDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-10-5-6-11(12(8-10)16(17)18)14-7-9-3-1-2-4-13(9)19-14/h1-8H.
What are the key properties of 2-(4-chloro-2-nitrophenyl)-1-benzothiophene?
2-(4-chloro-2-nitrophenyl)-1-benzothiophene has a molecular weight of 289.74 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)-1-benzothiophene is sourced from PubChem (CID 46228131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).