2-(chloromethyl)-5-nitrothiophene

C5H4ClNO2S — CID 12583137

IUPAC2-(chloromethyl)-5-nitrothiophene
SMILESO=[N+]([O-])c1ccc(CCl)s1
InChIInChI=1S/C5H4ClNO2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2
InChIKeyKHXIFJKSANMLQD-UHFFFAOYSA-N
MW177.61 g/mol
LogP2.40
Rot. Bonds2

About 2-(chloromethyl)-5-nitrothiophene

2-(chloromethyl)-5-nitrothiophene (PubChem CID 12583137) has the molecular formula C5H4ClNO2S and a molecular weight of 177.61 g/mol. Its IUPAC name is 2-(chloromethyl)-5-nitrothiophene.

Molecular Properties

Compound Name2-(chloromethyl)-5-nitrothiophene
PubChem CID12583137
Molecular FormulaC5H4ClNO2S
Molecular Weight177.61 g/mol
Exact Mass176.97
IUPAC Name2-(chloromethyl)-5-nitrothiophene
SMILESO=[N+]([O-])c1ccc(CCl)s1
InChIInChI=1S/C5H4ClNO2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2
InChIKeyKHXIFJKSANMLQD-UHFFFAOYSA-N
XLogP2.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.61
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-5-nitrothiophene?
The IUPAC name of 2-(chloromethyl)-5-nitrothiophene (CID 12583137) is 2-(chloromethyl)-5-nitrothiophene.
What is the SMILES notation for 2-(chloromethyl)-5-nitrothiophene?
The canonical SMILES for 2-(chloromethyl)-5-nitrothiophene is O=[N+]([O-])c1ccc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-nitrothiophene?
The InChIKey is KHXIFJKSANMLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2.
What are the key properties of 2-(chloromethyl)-5-nitrothiophene?
2-(chloromethyl)-5-nitrothiophene has a molecular weight of 177.61 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-nitrothiophene is sourced from PubChem (CID 12583137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).