4-nitrothiophene-2-carbaldehyde

C5H3NO3S — CID 818857

IUPAC4-nitrothiophene-2-carbaldehyde
SMILESO=Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C5H3NO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3H
InChIKeyYVNHJYYUGAEESI-UHFFFAOYSA-N
MW157.15 g/mol
LogP1.47
Rot. Bonds2

About 4-nitrothiophene-2-carbaldehyde

4-nitrothiophene-2-carbaldehyde (PubChem CID 818857) has the molecular formula C5H3NO3S and a molecular weight of 157.15 g/mol. Its IUPAC name is 4-nitrothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-nitrothiophene-2-carbaldehyde
PubChem CID818857
Molecular FormulaC5H3NO3S
Molecular Weight157.15 g/mol
Exact Mass156.98
IUPAC Name4-nitrothiophene-2-carbaldehyde
SMILESO=Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C5H3NO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3H
InChIKeyYVNHJYYUGAEESI-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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Related Compounds

5-Nitrothiophene-2-carboxaldehyde
CID 78281
5-Methyl-4-nitrothiophene-2-carbaldehyde
CID 12589304
2-Acetyl-4-nitrothiophene
CID 593702
3-Nitrothiophene-2-carbaldehyde
CID 12501932
1-{5-[(2-Hydroxyethyl)thio]-4-nitro-2-thienyl}ethan-1-one
CID 1797096
Wzdxnlypvdavoe-uhfffaoysa-
CID 14424695
1-(4-Nitro-2-thienyl)-1-propanone
CID 12813861
4-Aminothiophene-2-carbaldehyde
CID 14913272
2,2,2-Trifluoro-1-(4-nitrothiophen-2-yl)ethanone
CID 126512916
1-(5-Mercapto-4-nitrothiophen-2-yl)ethan-1-one
CID 86170686
5-Amino-4-nitrothiophene-2-carbaldehyde
CID 4200201
4-Nitrothiophene-2-carbonyl chloride
CID 14092990

Frequently Asked Questions

What is the IUPAC name of 4-nitrothiophene-2-carbaldehyde?
The IUPAC name of 4-nitrothiophene-2-carbaldehyde (CID 818857) is 4-nitrothiophene-2-carbaldehyde.
What is the SMILES notation for 4-nitrothiophene-2-carbaldehyde?
The canonical SMILES for 4-nitrothiophene-2-carbaldehyde is O=Cc1cc([N+](=O)[O-])cs1.
What is the InChIKey of 4-nitrothiophene-2-carbaldehyde?
The InChIKey is YVNHJYYUGAEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3H.
What are the key properties of 4-nitrothiophene-2-carbaldehyde?
4-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 4-nitrothiophene-2-carbaldehyde is sourced from PubChem (CID 818857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).