7-bromo-2-methyl-6-nitro-1-benzothiophene

C9H6BrNO2S — CID 130805854

IUPAC7-bromo-2-methyl-6-nitro-1-benzothiophene
SMILESCc1cc2ccc([N+](=O)[O-])c(Br)c2s1
InChIInChI=1S/C9H6BrNO2S/c1-5-4-6-2-3-7(11(12)13)8(10)9(6)14-5/h2-4H,1H3
InChIKeyFRCIDFHJDROEJC-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.88
Rot. Bonds1

About 7-bromo-2-methyl-6-nitro-1-benzothiophene

7-bromo-2-methyl-6-nitro-1-benzothiophene (PubChem CID 130805854) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 7-bromo-2-methyl-6-nitro-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-2-methyl-6-nitro-1-benzothiophene
PubChem CID130805854
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name7-bromo-2-methyl-6-nitro-1-benzothiophene
SMILESCc1cc2ccc([N+](=O)[O-])c(Br)c2s1
InChIInChI=1S/C9H6BrNO2S/c1-5-4-6-2-3-7(11(12)13)8(10)9(6)14-5/h2-4H,1H3
InChIKeyFRCIDFHJDROEJC-UHFFFAOYSA-N
XLogP3.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.88
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

4-bromo-2-methyl-7-nitro-1-benzothiophene
CID 130805694
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
2,7-dichloro-6-nitro-1-benzothiophene
CID 131215430
2-bromo-4-methyl-5-nitro-1,3-benzothiazole
CID 54200701
2-fluoro-6-nitro-1-benzothiophene-7-thiol
CID 131150658
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
CID 130936464
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
2,4-dibromo-7-nitro-1-benzothiophene
CID 130826552
1-bromo-2-methyl-8-nitronaphthalene
CID 15189474
2-bromo-3-methyl-6-nitrophenol;ethane
CID 143941007
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-6-nitro-1-benzothiophene?
The IUPAC name of 7-bromo-2-methyl-6-nitro-1-benzothiophene (CID 130805854) is 7-bromo-2-methyl-6-nitro-1-benzothiophene.
What is the SMILES notation for 7-bromo-2-methyl-6-nitro-1-benzothiophene?
The canonical SMILES for 7-bromo-2-methyl-6-nitro-1-benzothiophene is Cc1cc2ccc([N+](=O)[O-])c(Br)c2s1.
What is the InChIKey of 7-bromo-2-methyl-6-nitro-1-benzothiophene?
The InChIKey is FRCIDFHJDROEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c1-5-4-6-2-3-7(11(12)13)8(10)9(6)14-5/h2-4H,1H3.
What are the key properties of 7-bromo-2-methyl-6-nitro-1-benzothiophene?
7-bromo-2-methyl-6-nitro-1-benzothiophene has a molecular weight of 272.12 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-6-nitro-1-benzothiophene is sourced from PubChem (CID 130805854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).