2-chloro-4-methyl-3-nitro-1-benzothiophene

C9H6ClNO2S — CID 130955396

IUPAC2-chloro-4-methyl-3-nitro-1-benzothiophene
SMILESCc1cccc2sc(Cl)c([N+](=O)[O-])c12
InChIInChI=1S/C9H6ClNO2S/c1-5-3-2-4-6-7(5)8(11(12)13)9(10)14-6/h2-4H,1H3
InChIKeyGVZPPUANKSYPLU-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.77
Rot. Bonds1

About 2-chloro-4-methyl-3-nitro-1-benzothiophene

2-chloro-4-methyl-3-nitro-1-benzothiophene (PubChem CID 130955396) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-chloro-4-methyl-3-nitro-1-benzothiophene.

Molecular Properties

Compound Name2-chloro-4-methyl-3-nitro-1-benzothiophene
PubChem CID130955396
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name2-chloro-4-methyl-3-nitro-1-benzothiophene
SMILESCc1cccc2sc(Cl)c([N+](=O)[O-])c12
InChIInChI=1S/C9H6ClNO2S/c1-5-3-2-4-6-7(5)8(11(12)13)9(10)14-6/h2-4H,1H3
InChIKeyGVZPPUANKSYPLU-UHFFFAOYSA-N
XLogP3.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.77
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-chloro-3-fluoro-4-nitro-1-benzothiophene
CID 131218664
4-methyl-2-nitro-1,3-benzothiazole
CID 119093125
3-chloro-2,4-dimethyl-1-benzothiophene;ethane
CID 143520176
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-(dichloromethyl)-3-methyl-2-nitrobenzene
CID 174988309
2-chloro-3-nitro-1-benzothiophen-5-amine
CID 131059801
1-methyldibenzothiophene
CID 23839
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
4-hydroxy-5-methyl-3-nitro-1H-quinolin-2-one
CID 54696489
3-fluoro-4-methyl-2-methylsulfanyl-1-benzothiophene
CID 130971332

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-3-nitro-1-benzothiophene?
The IUPAC name of 2-chloro-4-methyl-3-nitro-1-benzothiophene (CID 130955396) is 2-chloro-4-methyl-3-nitro-1-benzothiophene.
What is the SMILES notation for 2-chloro-4-methyl-3-nitro-1-benzothiophene?
The canonical SMILES for 2-chloro-4-methyl-3-nitro-1-benzothiophene is Cc1cccc2sc(Cl)c([N+](=O)[O-])c12.
What is the InChIKey of 2-chloro-4-methyl-3-nitro-1-benzothiophene?
The InChIKey is GVZPPUANKSYPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c1-5-3-2-4-6-7(5)8(11(12)13)9(10)14-6/h2-4H,1H3.
What are the key properties of 2-chloro-4-methyl-3-nitro-1-benzothiophene?
2-chloro-4-methyl-3-nitro-1-benzothiophene has a molecular weight of 227.67 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-3-nitro-1-benzothiophene is sourced from PubChem (CID 130955396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).