7-iodo-2-methyl-3-nitro-1-benzothiophene

C9H6INO2S — CID 130805542

IUPAC7-iodo-2-methyl-3-nitro-1-benzothiophene
SMILESCc1sc2c(I)cccc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6INO2S/c1-5-8(11(12)13)6-3-2-4-7(10)9(6)14-5/h2-4H,1H3
InChIKeyRQKKWLZBRMFVFZ-UHFFFAOYSA-N
MW319.12 g/mol
LogP3.72
Rot. Bonds1

About 7-iodo-2-methyl-3-nitro-1-benzothiophene

7-iodo-2-methyl-3-nitro-1-benzothiophene (PubChem CID 130805542) has the molecular formula C9H6INO2S and a molecular weight of 319.12 g/mol. Its IUPAC name is 7-iodo-2-methyl-3-nitro-1-benzothiophene.

Molecular Properties

Compound Name7-iodo-2-methyl-3-nitro-1-benzothiophene
PubChem CID130805542
Molecular FormulaC9H6INO2S
Molecular Weight319.12 g/mol
Exact Mass318.92
IUPAC Name7-iodo-2-methyl-3-nitro-1-benzothiophene
SMILESCc1sc2c(I)cccc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6INO2S/c1-5-8(11(12)13)6-3-2-4-7(10)9(6)14-5/h2-4H,1H3
InChIKeyRQKKWLZBRMFVFZ-UHFFFAOYSA-N
XLogP3.72
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,7-diiodo-3-methyl-1-benzothiophene
CID 130914423
3-nitro-7-sulfanyl-1-benzothiophen-2-ol
CID 130854646
7-fluoro-3-nitro-1-benzothiophen-2-ol
CID 131196131
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
7-bromo-3-nitro-1-benzothiophen-2-amine
CID 130803429
2-bromo-7-fluoro-3-nitro-1-benzothiophene
CID 130803637
7-iodo-1-benzothiophene-2,3-diol
CID 131215768
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837
7-iodo-1-benzothiophene-2,3-diamine
CID 131001187
2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene
CID 135380422
2-amino-7-iodo-1-benzothiophene-3-carbaldehyde
CID 130970896
2-bromo-7-iodo-1-benzothiophene-3-carbaldehyde
CID 130885028

Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-methyl-3-nitro-1-benzothiophene?
The IUPAC name of 7-iodo-2-methyl-3-nitro-1-benzothiophene (CID 130805542) is 7-iodo-2-methyl-3-nitro-1-benzothiophene.
What is the SMILES notation for 7-iodo-2-methyl-3-nitro-1-benzothiophene?
The canonical SMILES for 7-iodo-2-methyl-3-nitro-1-benzothiophene is Cc1sc2c(I)cccc2c1[N+](=O)[O-].
What is the InChIKey of 7-iodo-2-methyl-3-nitro-1-benzothiophene?
The InChIKey is RQKKWLZBRMFVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO2S/c1-5-8(11(12)13)6-3-2-4-7(10)9(6)14-5/h2-4H,1H3.
What are the key properties of 7-iodo-2-methyl-3-nitro-1-benzothiophene?
7-iodo-2-methyl-3-nitro-1-benzothiophene has a molecular weight of 319.12 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-methyl-3-nitro-1-benzothiophene is sourced from PubChem (CID 130805542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).