4-methyl-6-nitro-1-benzothiophen-7-ol

C9H7NO3S — CID 130866337

IUPAC4-methyl-6-nitro-1-benzothiophen-7-ol
SMILESCc1cc([N+](=O)[O-])c(O)c2sccc12
InChIInChI=1S/C9H7NO3S/c1-5-4-7(10(12)13)8(11)9-6(5)2-3-14-9/h2-4,11H,1H3
InChIKeyLJTAIYHRBLKUAB-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.82
Rot. Bonds1

About 4-methyl-6-nitro-1-benzothiophen-7-ol

4-methyl-6-nitro-1-benzothiophen-7-ol (PubChem CID 130866337) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 4-methyl-6-nitro-1-benzothiophen-7-ol.

Molecular Properties

Compound Name4-methyl-6-nitro-1-benzothiophen-7-ol
PubChem CID130866337
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name4-methyl-6-nitro-1-benzothiophen-7-ol
SMILESCc1cc([N+](=O)[O-])c(O)c2sccc12
InChIInChI=1S/C9H7NO3S/c1-5-4-7(10(12)13)8(11)9-6(5)2-3-14-9/h2-4,11H,1H3
InChIKeyLJTAIYHRBLKUAB-UHFFFAOYSA-N
XLogP2.82
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-fluoro-4-methyl-1-benzothiophen-7-ol
CID 130942182
2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 45044894
4-fluoro-6-methyl-7-nitro-1-benzothiophene
CID 131029545
5-chloro-7-methyl-4-nitro-1-benzothiophene
CID 131091408
4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol
CID 57107290
4-ethyl-6-methyl-1-benzothiophen-7-ol
CID 131219308
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
2,6-dihydroxy-3-methyl-5-nitrobenzenesulfonate;manganese
CID 158977171
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-nitro-1-benzothiophen-7-ol?
The IUPAC name of 4-methyl-6-nitro-1-benzothiophen-7-ol (CID 130866337) is 4-methyl-6-nitro-1-benzothiophen-7-ol.
What is the SMILES notation for 4-methyl-6-nitro-1-benzothiophen-7-ol?
The canonical SMILES for 4-methyl-6-nitro-1-benzothiophen-7-ol is Cc1cc([N+](=O)[O-])c(O)c2sccc12.
What is the InChIKey of 4-methyl-6-nitro-1-benzothiophen-7-ol?
The InChIKey is LJTAIYHRBLKUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-5-4-7(10(12)13)8(11)9-6(5)2-3-14-9/h2-4,11H,1H3.
What are the key properties of 4-methyl-6-nitro-1-benzothiophen-7-ol?
4-methyl-6-nitro-1-benzothiophen-7-ol has a molecular weight of 209.23 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-nitro-1-benzothiophen-7-ol is sourced from PubChem (CID 130866337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).