2-(2-chloro-2-nitroethenyl)-5-methylthiophene

C7H6ClNO2S — CID 142578285

IUPAC2-(2-chloro-2-nitroethenyl)-5-methylthiophene
SMILESCc1ccc(C=C(Cl)[N+](=O)[O-])s1
InChIInChI=1S/C7H6ClNO2S/c1-5-2-3-6(12-5)4-7(8)9(10)11/h2-4H,1H3
InChIKeyADXFPUIGFREFIE-UHFFFAOYSA-N
MW203.65 g/mol
LogP2.87
Rot. Bonds2

About 2-(2-chloro-2-nitroethenyl)-5-methylthiophene

2-(2-chloro-2-nitroethenyl)-5-methylthiophene (PubChem CID 142578285) has the molecular formula C7H6ClNO2S and a molecular weight of 203.65 g/mol. Its IUPAC name is 2-(2-chloro-2-nitroethenyl)-5-methylthiophene.

Molecular Properties

Compound Name2-(2-chloro-2-nitroethenyl)-5-methylthiophene
PubChem CID142578285
Molecular FormulaC7H6ClNO2S
Molecular Weight203.65 g/mol
Exact Mass202.98
IUPAC Name2-(2-chloro-2-nitroethenyl)-5-methylthiophene
SMILESCc1ccc(C=C(Cl)[N+](=O)[O-])s1
InChIInChI=1S/C7H6ClNO2S/c1-5-2-3-6(12-5)4-7(8)9(10)11/h2-4H,1H3
InChIKeyADXFPUIGFREFIE-UHFFFAOYSA-N
XLogP2.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.65
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-chloro-2-nitroethenyl)-5-methylthiophene?
The IUPAC name of 2-(2-chloro-2-nitroethenyl)-5-methylthiophene (CID 142578285) is 2-(2-chloro-2-nitroethenyl)-5-methylthiophene.
What is the SMILES notation for 2-(2-chloro-2-nitroethenyl)-5-methylthiophene?
The canonical SMILES for 2-(2-chloro-2-nitroethenyl)-5-methylthiophene is Cc1ccc(C=C(Cl)[N+](=O)[O-])s1.
What is the InChIKey of 2-(2-chloro-2-nitroethenyl)-5-methylthiophene?
The InChIKey is ADXFPUIGFREFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2S/c1-5-2-3-6(12-5)4-7(8)9(10)11/h2-4H,1H3.
What are the key properties of 2-(2-chloro-2-nitroethenyl)-5-methylthiophene?
2-(2-chloro-2-nitroethenyl)-5-methylthiophene has a molecular weight of 203.65 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-nitroethenyl)-5-methylthiophene is sourced from PubChem (CID 142578285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).