2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene

C12H17NO2S — CID 76949322

IUPAC2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene
SMILESCc1cc(C=C(CC(C)C)[N+](=O)[O-])c(C)s1
InChIInChI=1S/C12H17NO2S/c1-8(2)5-12(13(14)15)7-11-6-9(3)16-10(11)4/h6-8H,5H2,1-4H3
InChIKeyNQGZSALHZNAHEW-UHFFFAOYSA-N
MW239.34 g/mol
LogP4.03
Rot. Bonds4

About 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene

2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene (PubChem CID 76949322) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene.

Molecular Properties

Compound Name2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene
PubChem CID76949322
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene
SMILESCc1cc(C=C(CC(C)C)[N+](=O)[O-])c(C)s1
InChIInChI=1S/C12H17NO2S/c1-8(2)5-12(13(14)15)7-11-6-9(3)16-10(11)4/h6-8H,5H2,1-4H3
InChIKeyNQGZSALHZNAHEW-UHFFFAOYSA-N
XLogP4.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 54.03
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-(4-methyl-2-nitropent-1-enyl)thiophene?
The IUPAC name of 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene (CID 76949322) is 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene.
What is the SMILES notation for 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene?
The canonical SMILES for 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene is Cc1cc(C=C(CC(C)C)[N+](=O)[O-])c(C)s1.
What is the InChIKey of 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene?
The InChIKey is NQGZSALHZNAHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(2)5-12(13(14)15)7-11-6-9(3)16-10(11)4/h6-8H,5H2,1-4H3.
What are the key properties of 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene?
2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene has a molecular weight of 239.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene is sourced from PubChem (CID 76949322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).