5-bromo-7-iodo-2-nitro-1-benzothiophene

C8H3BrINO2S — CID 131054002

IUPAC5-bromo-7-iodo-2-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc2cc(Br)cc(I)c2s1
InChIInChI=1S/C8H3BrINO2S/c9-5-1-4-2-7(11(12)13)14-8(4)6(10)3-5/h1-3H
InChIKeyOJRGXTRYMJUQRQ-UHFFFAOYSA-N
MW383.99 g/mol
LogP4.18
Rot. Bonds1

About 5-bromo-7-iodo-2-nitro-1-benzothiophene

5-bromo-7-iodo-2-nitro-1-benzothiophene (PubChem CID 131054002) has the molecular formula C8H3BrINO2S and a molecular weight of 383.99 g/mol. Its IUPAC name is 5-bromo-7-iodo-2-nitro-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-7-iodo-2-nitro-1-benzothiophene
PubChem CID131054002
Molecular FormulaC8H3BrINO2S
Molecular Weight383.99 g/mol
Exact Mass382.81
IUPAC Name5-bromo-7-iodo-2-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc2cc(Br)cc(I)c2s1
InChIInChI=1S/C8H3BrINO2S/c9-5-1-4-2-7(11(12)13)14-8(4)6(10)3-5/h1-3H
InChIKeyOJRGXTRYMJUQRQ-UHFFFAOYSA-N
XLogP4.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.99
LogP ≤ 54.18
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

2,3-diiodo-5-nitrothiophene
CID 10523854
5-bromo-7-nitro-1-benzothiophen-2-ol
CID 130914447
5-bromo-2-nitro-1-benzothiophen-6-ol
CID 131119356
7-bromo-2-nitro-1-benzothiophen-4-ol
CID 130883985
5-bromo-3-iodo-2-nitropyridine
CID 130647643
1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
5-bromo-1,2,3-triiodobenzene
CID 102583151
6-chloro-2-nitro-1-benzothiophen-5-amine
CID 130792093
3,5-dibromo-7-iodo-1-benzothiophene
CID 131053401
3-bromo-1-nitronaphthalene
CID 826291
3-chloro-5-nitrothiophene-2-carboxylic acid
CID 155820268
3-bromo-2-(difluoromethyl)-4-iodo-6-nitropyridine
CID 130110794

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-iodo-2-nitro-1-benzothiophene?
The IUPAC name of 5-bromo-7-iodo-2-nitro-1-benzothiophene (CID 131054002) is 5-bromo-7-iodo-2-nitro-1-benzothiophene.
What is the SMILES notation for 5-bromo-7-iodo-2-nitro-1-benzothiophene?
The canonical SMILES for 5-bromo-7-iodo-2-nitro-1-benzothiophene is O=[N+]([O-])c1cc2cc(Br)cc(I)c2s1.
What is the InChIKey of 5-bromo-7-iodo-2-nitro-1-benzothiophene?
The InChIKey is OJRGXTRYMJUQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrINO2S/c9-5-1-4-2-7(11(12)13)14-8(4)6(10)3-5/h1-3H.
What are the key properties of 5-bromo-7-iodo-2-nitro-1-benzothiophene?
5-bromo-7-iodo-2-nitro-1-benzothiophene has a molecular weight of 383.99 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-iodo-2-nitro-1-benzothiophene is sourced from PubChem (CID 131054002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).