3-(2-methyl-2-nitropropyl)-1-benzothiophene

C12H13NO2S — CID 21051084

IUPAC3-(2-methyl-2-nitropropyl)-1-benzothiophene
SMILESCC(C)(Cc1csc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C12H13NO2S/c1-12(2,13(14)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3
InChIKeyHELRHBGRHOITJK-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.50
Rot. Bonds3

About 3-(2-methyl-2-nitropropyl)-1-benzothiophene

3-(2-methyl-2-nitropropyl)-1-benzothiophene (PubChem CID 21051084) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(2-methyl-2-nitropropyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(2-methyl-2-nitropropyl)-1-benzothiophene
PubChem CID21051084
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(2-methyl-2-nitropropyl)-1-benzothiophene
SMILESCC(C)(Cc1csc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C12H13NO2S/c1-12(2,13(14)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3
InChIKeyHELRHBGRHOITJK-UHFFFAOYSA-N
XLogP3.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.50
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-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
3-[(Z)-2-nitroethenyl]-1-benzothiophene
CID 5381027
3-(2-Nitroethenyl)-1-benzothiophene
CID 5797015
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
1-(1-Benzothiophen-3-yl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839467
5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 125476674
3-(1-Benzothiophen-3-yl)-1,1-difluoro-2-methylpropan-2-amine
CID 165695573
3-Methyl-2-nitro-1-benzothiophene
CID 268535
3-[(Z)-2-nitroethenyl]benzothiophene
CID 268648
2-Methyl-5-(2-nitro-1-phenylethyl)thiophene
CID 102282510

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2-nitropropyl)-1-benzothiophene?
The IUPAC name of 3-(2-methyl-2-nitropropyl)-1-benzothiophene (CID 21051084) is 3-(2-methyl-2-nitropropyl)-1-benzothiophene.
What is the SMILES notation for 3-(2-methyl-2-nitropropyl)-1-benzothiophene?
The canonical SMILES for 3-(2-methyl-2-nitropropyl)-1-benzothiophene is CC(C)(Cc1csc2ccccc12)[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-2-nitropropyl)-1-benzothiophene?
The InChIKey is HELRHBGRHOITJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-12(2,13(14)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(2-methyl-2-nitropropyl)-1-benzothiophene?
3-(2-methyl-2-nitropropyl)-1-benzothiophene has a molecular weight of 235.31 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-nitropropyl)-1-benzothiophene is sourced from PubChem (CID 21051084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).