2-methyl-5-(2-nitro-1-phenylethyl)thiophene

C13H13NO2S — CID 102282510

IUPAC2-methyl-5-(2-nitro-1-phenylethyl)thiophene
SMILESCc1ccc(C(C[N+](=O)[O-])c2ccccc2)s1
InChIInChI=1S/C13H13NO2S/c1-10-7-8-13(17-10)12(9-14(15)16)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3
InChIKeyDSGNUWXTVUQREC-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.47
Rot. Bonds4

About 2-methyl-5-(2-nitro-1-phenylethyl)thiophene

2-methyl-5-(2-nitro-1-phenylethyl)thiophene (PubChem CID 102282510) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-methyl-5-(2-nitro-1-phenylethyl)thiophene.

Molecular Properties

Compound Name2-methyl-5-(2-nitro-1-phenylethyl)thiophene
PubChem CID102282510
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-methyl-5-(2-nitro-1-phenylethyl)thiophene
SMILESCc1ccc(C(C[N+](=O)[O-])c2ccccc2)s1
InChIInChI=1S/C13H13NO2S/c1-10-7-8-13(17-10)12(9-14(15)16)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3
InChIKeyDSGNUWXTVUQREC-UHFFFAOYSA-N
XLogP3.47
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.47
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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Related Compounds

2-[(2R)-1-nitrobutan-2-yl]thiophene
CID 11423996
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2-(4-Methylphenyl)-3-nitro-6-(2-thienyl)-2h-thiopyran
CID 15518930
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(1-Nitropropan-2-yl)thiophene
CID 12176586
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
2-(1-Nitropent-4-en-2-yl)thiophene
CID 11008886
2-(1-Nitrobutan-2-yl)thiophene
CID 11401189
AG-H-20477
CID 12164601
2-[(2S)-1-nitrobutan-2-yl]thiophene
CID 16056424
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-Methyl-5-(1-nitropropan-2-yl)thiophene
CID 74347697

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-nitro-1-phenylethyl)thiophene?
The IUPAC name of 2-methyl-5-(2-nitro-1-phenylethyl)thiophene (CID 102282510) is 2-methyl-5-(2-nitro-1-phenylethyl)thiophene.
What is the SMILES notation for 2-methyl-5-(2-nitro-1-phenylethyl)thiophene?
The canonical SMILES for 2-methyl-5-(2-nitro-1-phenylethyl)thiophene is Cc1ccc(C(C[N+](=O)[O-])c2ccccc2)s1.
What is the InChIKey of 2-methyl-5-(2-nitro-1-phenylethyl)thiophene?
The InChIKey is DSGNUWXTVUQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-10-7-8-13(17-10)12(9-14(15)16)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3.
What are the key properties of 2-methyl-5-(2-nitro-1-phenylethyl)thiophene?
2-methyl-5-(2-nitro-1-phenylethyl)thiophene has a molecular weight of 247.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-nitro-1-phenylethyl)thiophene is sourced from PubChem (CID 102282510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).