2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene

C12H11NO2S — CID 135380422

IUPAC2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene
SMILESCc1sc2c(C)cccc2c1/C=C/[N+](=O)[O-]
InChIInChI=1S/C12H11NO2S/c1-8-4-3-5-11-10(6-7-13(14)15)9(2)16-12(8)11/h3-7H,1-2H3/b7-6+
InChIKeySBGCKHVTDWZTIE-VOTSOKGWSA-N
MW233.29 g/mol
LogP3.77
Rot. Bonds2

About 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene

2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene (PubChem CID 135380422) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene.

Molecular Properties

Compound Name2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene
PubChem CID135380422
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene
SMILESCc1sc2c(C)cccc2c1/C=C/[N+](=O)[O-]
InChIInChI=1S/C12H11NO2S/c1-8-4-3-5-11-10(6-7-13(14)15)9(2)16-12(8)11/h3-7H,1-2H3/b7-6+
InChIKeySBGCKHVTDWZTIE-VOTSOKGWSA-N
XLogP3.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.77
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

1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
CID 23502673
2,7-dimethyl-1-benzothiophene-3-sulfonamide
CID 71755810
1-methyl-2-(2-nitroethenyl)-3-phenylbenzene
CID 70052693
4,6-dimethyldibenzothiophene
CID 161055331
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
4,5-dimethylthioxanthen-9-one
CID 10800095
ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate
CID 684448
2,5-dimethyl-3-(2-nitroethenyl)thiophene
CID 76913006
7-iodo-2-methyl-3-nitro-1-benzothiophene
CID 130805542
3-ethyl-7-methyl-1-benzothiophene-2-carbaldehyde
CID 131124494
1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
CID 126012858
2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid
CID 83911925

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene?
The IUPAC name of 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene (CID 135380422) is 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene.
What is the SMILES notation for 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene?
The canonical SMILES for 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene is Cc1sc2c(C)cccc2c1/C=C/[N+](=O)[O-].
What is the InChIKey of 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene?
The InChIKey is SBGCKHVTDWZTIE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-4-3-5-11-10(6-7-13(14)15)9(2)16-12(8)11/h3-7H,1-2H3/b7-6+.
What are the key properties of 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene?
2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene has a molecular weight of 233.29 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene is sourced from PubChem (CID 135380422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).