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

C9H6BrNO2S — CID 130805694

IUPAC4-bromo-2-methyl-7-nitro-1-benzothiophene
SMILESCc1cc2c(Br)ccc([N+](=O)[O-])c2s1
InChIInChI=1S/C9H6BrNO2S/c1-5-4-6-7(10)2-3-8(11(12)13)9(6)14-5/h2-4H,1H3
InChIKeyBOISSSSZQYUOAE-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.88
Rot. Bonds1

About 4-bromo-2-methyl-7-nitro-1-benzothiophene

4-bromo-2-methyl-7-nitro-1-benzothiophene (PubChem CID 130805694) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 4-bromo-2-methyl-7-nitro-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-2-methyl-7-nitro-1-benzothiophene
PubChem CID130805694
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name4-bromo-2-methyl-7-nitro-1-benzothiophene
SMILESCc1cc2c(Br)ccc([N+](=O)[O-])c2s1
InChIInChI=1S/C9H6BrNO2S/c1-5-4-6-7(10)2-3-8(11(12)13)9(6)14-5/h2-4H,1H3
InChIKeyBOISSSSZQYUOAE-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

2,4-dibromo-7-nitro-1-benzothiophene
CID 130826552
7-bromo-2-methyl-6-nitro-1-benzothiophene
CID 130805854
6-bromo-2-methyl-3-nitrophenol
CID 130927076
5-bromo-8-nitro-1H-quinolin-2-one
CID 146673558
CID 6334188
CID 6334188
1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
CID 171007882
2-bromo-4-methyl-5-nitro-1,3-benzothiazole
CID 54200701
5-bromo-1-methyl-4-nitronaphthalene
CID 23395189
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
6-methyl-4-(5-methyl-2-nitrophenoxy)thieno[2,3-d]pyrimidine
CID 133407813
7-bromo-4-nitro-1-benzothiophen-3-amine
CID 130961060

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-7-nitro-1-benzothiophene?
The IUPAC name of 4-bromo-2-methyl-7-nitro-1-benzothiophene (CID 130805694) is 4-bromo-2-methyl-7-nitro-1-benzothiophene.
What is the SMILES notation for 4-bromo-2-methyl-7-nitro-1-benzothiophene?
The canonical SMILES for 4-bromo-2-methyl-7-nitro-1-benzothiophene is Cc1cc2c(Br)ccc([N+](=O)[O-])c2s1.
What is the InChIKey of 4-bromo-2-methyl-7-nitro-1-benzothiophene?
The InChIKey is BOISSSSZQYUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c1-5-4-6-7(10)2-3-8(11(12)13)9(6)14-5/h2-4H,1H3.
What are the key properties of 4-bromo-2-methyl-7-nitro-1-benzothiophene?
4-bromo-2-methyl-7-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 4-bromo-2-methyl-7-nitro-1-benzothiophene is sourced from PubChem (CID 130805694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).