3-(4-methyl-2-nitropent-1-enyl)thiophene

C10H13NO2S — CID 76948839

IUPAC3-(4-methyl-2-nitropent-1-enyl)thiophene
SMILESCC(C)CC(=Cc1ccsc1)[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-8(2)5-10(11(12)13)6-9-3-4-14-7-9/h3-4,6-8H,5H2,1-2H3
InChIKeyMTACSKJPIIWESJ-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-methyl-2-nitropent-1-enyl)thiophene

3-(4-methyl-2-nitropent-1-enyl)thiophene (PubChem CID 76948839) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-(4-methyl-2-nitropent-1-enyl)thiophene.

Molecular Properties

Compound Name3-(4-methyl-2-nitropent-1-enyl)thiophene
PubChem CID76948839
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-(4-methyl-2-nitropent-1-enyl)thiophene
SMILESCC(C)CC(=Cc1ccsc1)[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-8(2)5-10(11(12)13)6-9-3-4-14-7-9/h3-4,6-8H,5H2,1-2H3
InChIKeyMTACSKJPIIWESJ-UHFFFAOYSA-N
XLogP3.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.41
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'}

Analyze 3-(4-methyl-2-nitropent-1-enyl)thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-nitropent-1-enyl)thiophene?
The IUPAC name of 3-(4-methyl-2-nitropent-1-enyl)thiophene (CID 76948839) is 3-(4-methyl-2-nitropent-1-enyl)thiophene.
What is the SMILES notation for 3-(4-methyl-2-nitropent-1-enyl)thiophene?
The canonical SMILES for 3-(4-methyl-2-nitropent-1-enyl)thiophene is CC(C)CC(=Cc1ccsc1)[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-2-nitropent-1-enyl)thiophene?
The InChIKey is MTACSKJPIIWESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-8(2)5-10(11(12)13)6-9-3-4-14-7-9/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(4-methyl-2-nitropent-1-enyl)thiophene?
3-(4-methyl-2-nitropent-1-enyl)thiophene has a molecular weight of 211.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-nitropent-1-enyl)thiophene is sourced from PubChem (CID 76948839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).