3-nitrothiophene-2-carbaldehyde

C5H3NO3S — CID 12501932

IUPAC3-nitrothiophene-2-carbaldehyde
SMILESO=Cc1sccc1[N+](=O)[O-]
InChIInChI=1S/C5H3NO3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3H
InChIKeyFYQLCAQGGOJPHV-UHFFFAOYSA-N
MW157.15 g/mol
LogP1.47
Rot. Bonds2

About 3-nitrothiophene-2-carbaldehyde

3-nitrothiophene-2-carbaldehyde (PubChem CID 12501932) has the molecular formula C5H3NO3S and a molecular weight of 157.15 g/mol. Its IUPAC name is 3-nitrothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-nitrothiophene-2-carbaldehyde
PubChem CID12501932
Molecular FormulaC5H3NO3S
Molecular Weight157.15 g/mol
Exact Mass156.98
IUPAC Name3-nitrothiophene-2-carbaldehyde
SMILESO=Cc1sccc1[N+](=O)[O-]
InChIInChI=1S/C5H3NO3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3H
InChIKeyFYQLCAQGGOJPHV-UHFFFAOYSA-N
XLogP1.47
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 3-nitrothiophene-2-carbaldehyde?
The IUPAC name of 3-nitrothiophene-2-carbaldehyde (CID 12501932) is 3-nitrothiophene-2-carbaldehyde.
What is the SMILES notation for 3-nitrothiophene-2-carbaldehyde?
The canonical SMILES for 3-nitrothiophene-2-carbaldehyde is O=Cc1sccc1[N+](=O)[O-].
What is the InChIKey of 3-nitrothiophene-2-carbaldehyde?
The InChIKey is FYQLCAQGGOJPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3H.
What are the key properties of 3-nitrothiophene-2-carbaldehyde?
3-nitrothiophene-2-carbaldehyde has a molecular weight of 157.15 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrothiophene-2-carbaldehyde is sourced from PubChem (CID 12501932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).