3-nitro-1-benzothiophene-2-carbaldehyde

C9H5NO3S — CID 11074576

IUPAC3-nitro-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C9H5NO3S/c11-5-8-9(10(12)13)6-3-1-2-4-7(6)14-8/h1-5H
InChIKeyNXARMINESUSZAQ-UHFFFAOYSA-N
MW207.21 g/mol
LogP2.62
Rot. Bonds2

About 3-nitro-1-benzothiophene-2-carbaldehyde

3-nitro-1-benzothiophene-2-carbaldehyde (PubChem CID 11074576) has the molecular formula C9H5NO3S and a molecular weight of 207.21 g/mol. Its IUPAC name is 3-nitro-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-nitro-1-benzothiophene-2-carbaldehyde
PubChem CID11074576
Molecular FormulaC9H5NO3S
Molecular Weight207.21 g/mol
Exact Mass207.00
IUPAC Name3-nitro-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C9H5NO3S/c11-5-8-9(10(12)13)6-3-1-2-4-7(6)14-8/h1-5H
InChIKeyNXARMINESUSZAQ-UHFFFAOYSA-N
XLogP2.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
2-formylbenzo[b]thiophene-3-selenol
CID 12506015
3-[(2-formyl-1-benzothiophen-3-yl)-dimethylsilyl]-1-benzothiophene-2-carbaldehyde
CID 102393562
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
1-nitrodibenzothiophen-2-amine
CID 121008332
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde
CID 54547421
2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene
CID 142723406
3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole
CID 142727141
2-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole
CID 142727152
N-methyl-2-nitro-1-benzothiophen-3-amine
CID 14868509
2-nitro-1,3-benzothiazin-4-one
CID 141446794

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-nitro-1-benzothiophene-2-carbaldehyde (CID 11074576) is 3-nitro-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-nitro-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-nitro-1-benzothiophene-2-carbaldehyde is O=Cc1sc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-1-benzothiophene-2-carbaldehyde?
The InChIKey is NXARMINESUSZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3S/c11-5-8-9(10(12)13)6-3-1-2-4-7(6)14-8/h1-5H.
What are the key properties of 3-nitro-1-benzothiophene-2-carbaldehyde?
3-nitro-1-benzothiophene-2-carbaldehyde has a molecular weight of 207.21 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 11074576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).