5-chloro-7-methyl-4-nitro-1-benzothiophene

C9H6ClNO2S — CID 131091408

IUPAC5-chloro-7-methyl-4-nitro-1-benzothiophene
SMILESCc1cc(Cl)c([N+](=O)[O-])c2ccsc12
InChIInChI=1S/C9H6ClNO2S/c1-5-4-7(10)8(11(12)13)6-2-3-14-9(5)6/h2-4H,1H3
InChIKeyHDMSDYNCCDENOE-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.77
Rot. Bonds1

About 5-chloro-7-methyl-4-nitro-1-benzothiophene

5-chloro-7-methyl-4-nitro-1-benzothiophene (PubChem CID 131091408) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 5-chloro-7-methyl-4-nitro-1-benzothiophene.

Molecular Properties

Compound Name5-chloro-7-methyl-4-nitro-1-benzothiophene
PubChem CID131091408
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name5-chloro-7-methyl-4-nitro-1-benzothiophene
SMILESCc1cc(Cl)c([N+](=O)[O-])c2ccsc12
InChIInChI=1S/C9H6ClNO2S/c1-5-4-7(10)8(11(12)13)6-2-3-14-9(5)6/h2-4H,1H3
InChIKeyHDMSDYNCCDENOE-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

4-fluoro-6-methyl-7-nitro-1-benzothiophene
CID 131029545
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
4-methyl-6-nitro-1-benzothiophen-7-ol
CID 130866337
7-chloro-6-nitro-1-benzothiophene-5-thiol
CID 131145101
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
4-chloro-5-nitro-1-benzothiophene-7-thiol
CID 130955754
3-chloro-5-methyl-4-nitroaniline
CID 130951026
1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
3-chloro-5-methyl-4-nitrobenzenethiol
CID 130864737
7-chloro-4-(difluoromethyl)-5-methyl-1-benzothiophene
CID 131053830
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-methyl-4-nitro-1-benzothiophene?
The IUPAC name of 5-chloro-7-methyl-4-nitro-1-benzothiophene (CID 131091408) is 5-chloro-7-methyl-4-nitro-1-benzothiophene.
What is the SMILES notation for 5-chloro-7-methyl-4-nitro-1-benzothiophene?
The canonical SMILES for 5-chloro-7-methyl-4-nitro-1-benzothiophene is Cc1cc(Cl)c([N+](=O)[O-])c2ccsc12.
What is the InChIKey of 5-chloro-7-methyl-4-nitro-1-benzothiophene?
The InChIKey is HDMSDYNCCDENOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c1-5-4-7(10)8(11(12)13)6-2-3-14-9(5)6/h2-4H,1H3.
What are the key properties of 5-chloro-7-methyl-4-nitro-1-benzothiophene?
5-chloro-7-methyl-4-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 5-chloro-7-methyl-4-nitro-1-benzothiophene is sourced from PubChem (CID 131091408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).