5-benzyl-2-chloro-3-nitrothiophene

C11H8ClNO2S — CID 14943697

IUPAC5-benzyl-2-chloro-3-nitrothiophene
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)sc1Cl
InChIInChI=1S/C11H8ClNO2S/c12-11-10(13(14)15)7-9(16-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyHESROWFJTRMTIB-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.90
Rot. Bonds3

About 5-benzyl-2-chloro-3-nitrothiophene

5-benzyl-2-chloro-3-nitrothiophene (PubChem CID 14943697) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 5-benzyl-2-chloro-3-nitrothiophene.

Molecular Properties

Compound Name5-benzyl-2-chloro-3-nitrothiophene
PubChem CID14943697
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name5-benzyl-2-chloro-3-nitrothiophene
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)sc1Cl
InChIInChI=1S/C11H8ClNO2S/c12-11-10(13(14)15)7-9(16-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyHESROWFJTRMTIB-UHFFFAOYSA-N
XLogP3.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.90
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 5-benzyl-2-chloro-3-nitrothiophene?
The IUPAC name of 5-benzyl-2-chloro-3-nitrothiophene (CID 14943697) is 5-benzyl-2-chloro-3-nitrothiophene.
What is the SMILES notation for 5-benzyl-2-chloro-3-nitrothiophene?
The canonical SMILES for 5-benzyl-2-chloro-3-nitrothiophene is O=[N+]([O-])c1cc(Cc2ccccc2)sc1Cl.
What is the InChIKey of 5-benzyl-2-chloro-3-nitrothiophene?
The InChIKey is HESROWFJTRMTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-11-10(13(14)15)7-9(16-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 5-benzyl-2-chloro-3-nitrothiophene?
5-benzyl-2-chloro-3-nitrothiophene has a molecular weight of 253.71 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-chloro-3-nitrothiophene is sourced from PubChem (CID 14943697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).