3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene

C11H9NO2S — CID 102193438

IUPAC3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
SMILESCc1c(/C=C/[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C11H9NO2S/c1-8-9-4-2-3-5-11(9)15-10(8)6-7-12(13)14/h2-7H,1H3/b7-6+
InChIKeySWLFDHBOPIVDDV-VOTSOKGWSA-N
MW219.27 g/mol
LogP3.46
Rot. Bonds2

About 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene

3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene (PubChem CID 102193438) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
PubChem CID102193438
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
SMILESCc1c(/C=C/[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C11H9NO2S/c1-8-9-4-2-3-5-11(9)15-10(8)6-7-12(13)14/h2-7H,1H3/b7-6+
InChIKeySWLFDHBOPIVDDV-VOTSOKGWSA-N
XLogP3.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 53.46
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-[(E)-2-nitroethenyl]dibenzothiophene
CID 117059404
(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
CID 160695721
3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid
CID 144583110
2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate
CID 131721647
3-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 170872982
2-(2-nitroethenyl)-1-benzothiophene
CID 66801639
2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene
CID 135380422
3-methyl-2-[(2-methylidene-1-benzothiophen-3-ylidene)methyl]-1-benzothiophene
CID 91256916
1,2-bis(2-nitroethenyl)benzene
CID 154283712
[(E)-2-nitroethenyl]benzene
CID 5284459

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene?
The IUPAC name of 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene (CID 102193438) is 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene.
What is the SMILES notation for 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene?
The canonical SMILES for 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene is Cc1c(/C=C/[N+](=O)[O-])sc2ccccc12.
What is the InChIKey of 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene?
The InChIKey is SWLFDHBOPIVDDV-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-8-9-4-2-3-5-11(9)15-10(8)6-7-12(13)14/h2-7H,1H3/b7-6+.
What are the key properties of 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene?
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene has a molecular weight of 219.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene is sourced from PubChem (CID 102193438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).