3-bromo-6-methyl-4-nitro-1-benzothiophene

C9H6BrNO2S — CID 130805692

IUPAC3-bromo-6-methyl-4-nitro-1-benzothiophene
SMILESCc1cc([N+](=O)[O-])c2c(Br)csc2c1
InChIInChI=1S/C9H6BrNO2S/c1-5-2-7(11(12)13)9-6(10)4-14-8(9)3-5/h2-4H,1H3
InChIKeyHXCJPJLCIXBGGO-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.88
Rot. Bonds1

About 3-bromo-6-methyl-4-nitro-1-benzothiophene

3-bromo-6-methyl-4-nitro-1-benzothiophene (PubChem CID 130805692) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 3-bromo-6-methyl-4-nitro-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-6-methyl-4-nitro-1-benzothiophene
PubChem CID130805692
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name3-bromo-6-methyl-4-nitro-1-benzothiophene
SMILESCc1cc([N+](=O)[O-])c2c(Br)csc2c1
InChIInChI=1S/C9H6BrNO2S/c1-5-2-7(11(12)13)9-6(10)4-14-8(9)3-5/h2-4H,1H3
InChIKeyHXCJPJLCIXBGGO-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

3,4-dibromo-5-nitro-1-benzothiophene
CID 130839670
3-bromo-4-iodo-6-nitro-1-benzothiophene
CID 131034011
6-chloro-4-methyl-3-nitro-1-benzothiophene
CID 130849894
4-bromo-3-chloro-6-methyl-1-benzothiophene
CID 91756717
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
CID 119001679
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
4-nitro-3-sulfanyl-1-benzothiophen-6-ol
CID 130987130
3-iodo-4-nitro-1-benzothiophene-6-thiol
CID 131150656
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
6-methyl-4-nitro-1,3-benzothiazol-2-amine
CID 3147230
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-4-nitro-1-benzothiophene?
The IUPAC name of 3-bromo-6-methyl-4-nitro-1-benzothiophene (CID 130805692) is 3-bromo-6-methyl-4-nitro-1-benzothiophene.
What is the SMILES notation for 3-bromo-6-methyl-4-nitro-1-benzothiophene?
The canonical SMILES for 3-bromo-6-methyl-4-nitro-1-benzothiophene is Cc1cc([N+](=O)[O-])c2c(Br)csc2c1.
What is the InChIKey of 3-bromo-6-methyl-4-nitro-1-benzothiophene?
The InChIKey is HXCJPJLCIXBGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c1-5-2-7(11(12)13)9-6(10)4-14-8(9)3-5/h2-4H,1H3.
What are the key properties of 3-bromo-6-methyl-4-nitro-1-benzothiophene?
3-bromo-6-methyl-4-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 3-bromo-6-methyl-4-nitro-1-benzothiophene is sourced from PubChem (CID 130805692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).