2,5-dimethyl-3-nitrothiophene

C6H7NO2S — CID 12626347

IUPAC2,5-dimethyl-3-nitrothiophene
SMILESCc1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C6H7NO2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3
InChIKeyKXVVMEPEYVQTGF-UHFFFAOYSA-N
MW157.19 g/mol
LogP2.27
Rot. Bonds1

About 2,5-dimethyl-3-nitrothiophene

2,5-dimethyl-3-nitrothiophene (PubChem CID 12626347) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 2,5-dimethyl-3-nitrothiophene.

Molecular Properties

Compound Name2,5-dimethyl-3-nitrothiophene
PubChem CID12626347
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name2,5-dimethyl-3-nitrothiophene
SMILESCc1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C6H7NO2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3
InChIKeyKXVVMEPEYVQTGF-UHFFFAOYSA-N
XLogP2.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 52.27
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 2,5-dimethyl-3-nitrothiophene?
The IUPAC name of 2,5-dimethyl-3-nitrothiophene (CID 12626347) is 2,5-dimethyl-3-nitrothiophene.
What is the SMILES notation for 2,5-dimethyl-3-nitrothiophene?
The canonical SMILES for 2,5-dimethyl-3-nitrothiophene is Cc1cc([N+](=O)[O-])c(C)s1.
What is the InChIKey of 2,5-dimethyl-3-nitrothiophene?
The InChIKey is KXVVMEPEYVQTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3.
What are the key properties of 2,5-dimethyl-3-nitrothiophene?
2,5-dimethyl-3-nitrothiophene has a molecular weight of 157.19 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-nitrothiophene is sourced from PubChem (CID 12626347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).