5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde

C11H9NO4S — CID 121224689

IUPAC5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde
SMILESCOc1ccc2sc(C)c(C=O)c2c1[N+](=O)[O-]
InChIInChI=1S/C11H9NO4S/c1-6-7(5-13)10-9(17-6)4-3-8(16-2)11(10)12(14)15/h3-5H,1-2H3
InChIKeyNNDSFZNASXZZPK-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.94
Rot. Bonds3

About 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde

5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde (PubChem CID 121224689) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde
PubChem CID121224689
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde
SMILESCOc1ccc2sc(C)c(C=O)c2c1[N+](=O)[O-]
InChIInChI=1S/C11H9NO4S/c1-6-7(5-13)10-9(17-6)4-3-8(16-2)11(10)12(14)15/h3-5H,1-2H3
InChIKeyNNDSFZNASXZZPK-UHFFFAOYSA-N
XLogP2.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
2,3,5-trimethoxy-6-nitrobenzaldehyde
CID 66545581
3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
(3,6-dimethoxy-2-nitrophenyl)methylidenehydrazine
CID 168531252
2-tert-butyl-3-methoxy-6-nitrobenzaldehyde
CID 118609286
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
CID 155577490
methyl 3,6-dimethoxy-2-nitrobenzenesulfonate
CID 88690638
3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde
CID 130913403
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde (CID 121224689) is 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde is COc1ccc2sc(C)c(C=O)c2c1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde?
The InChIKey is NNDSFZNASXZZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c1-6-7(5-13)10-9(17-6)4-3-8(16-2)11(10)12(14)15/h3-5H,1-2H3.
What are the key properties of 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde?
5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde has a molecular weight of 251.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 121224689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).