2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene

C16H16FNO2S — CID 76996197

IUPAC2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene
SMILESCC(C)CC(=Cc1ccc(-c2ccccc2F)s1)[N+](=O)[O-]
InChIInChI=1S/C16H16FNO2S/c1-11(2)9-12(18(19)20)10-13-7-8-16(21-13)14-5-3-4-6-15(14)17/h3-8,10-11H,9H2,1-2H3
InChIKeyBCDBTAGXSUKQMT-UHFFFAOYSA-N
MW305.37 g/mol
LogP5.22
Rot. Bonds5

About 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene

2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene (PubChem CID 76996197) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene
PubChem CID76996197
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene
SMILESCC(C)CC(=Cc1ccc(-c2ccccc2F)s1)[N+](=O)[O-]
InChIInChI=1S/C16H16FNO2S/c1-11(2)9-12(18(19)20)10-13-7-8-16(21-13)14-5-3-4-6-15(14)17/h3-8,10-11H,9H2,1-2H3
InChIKeyBCDBTAGXSUKQMT-UHFFFAOYSA-N
XLogP5.22
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.37
LogP ≤ 55.22
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-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene?
The IUPAC name of 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene (CID 76996197) is 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene.
What is the SMILES notation for 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene?
The canonical SMILES for 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene is CC(C)CC(=Cc1ccc(-c2ccccc2F)s1)[N+](=O)[O-].
What is the InChIKey of 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene?
The InChIKey is BCDBTAGXSUKQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-11(2)9-12(18(19)20)10-13-7-8-16(21-13)14-5-3-4-6-15(14)17/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene?
2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene has a molecular weight of 305.37 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene is sourced from PubChem (CID 76996197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).