5-amino-4-nitrothiophene-2-carbaldehyde

C5H4N2O3S — CID 4200201

IUPAC5-amino-4-nitrothiophene-2-carbaldehyde
SMILESNc1sc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C5H4N2O3S/c6-5-4(7(9)10)1-3(2-8)11-5/h1-2H,6H2
InChIKeyCRWPRTSATHQOHM-UHFFFAOYSA-N
MW172.17 g/mol
LogP1.05
Rot. Bonds2

About 5-amino-4-nitrothiophene-2-carbaldehyde

5-amino-4-nitrothiophene-2-carbaldehyde (PubChem CID 4200201) has the molecular formula C5H4N2O3S and a molecular weight of 172.17 g/mol. Its IUPAC name is 5-amino-4-nitrothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-amino-4-nitrothiophene-2-carbaldehyde
PubChem CID4200201
Molecular FormulaC5H4N2O3S
Molecular Weight172.17 g/mol
Exact Mass171.99
IUPAC Name5-amino-4-nitrothiophene-2-carbaldehyde
SMILESNc1sc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C5H4N2O3S/c6-5-4(7(9)10)1-3(2-8)11-5/h1-2H,6H2
InChIKeyCRWPRTSATHQOHM-UHFFFAOYSA-N
XLogP1.05
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 51.05
H-Bond Donors ≤ 51
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

5-Nitrothiophene-2-carboxaldehyde
CID 78281
5-Methyl-4-nitrothiophene-2-carboxamide
CID 770001
5-Methyl-4-nitrothiophene-2-carbaldehyde
CID 12589304
1-(5-Amino-4-nitrothiophen-2-yl)ethan-1-one
CID 350829
4-Nitrothiophene-2-carbaldehyde
CID 818857
1-(5-Amino-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone
CID 124171291
Ketone, 5-amino-4-nitro-2-thienyl isobutyl
CID 521390
4-(Dimethylamino)-5-nitrothiophene-2-carbaldehyde
CID 10631868
4-Nitrothiophene-2-carboxamide
CID 15783596
2-Methylthio-3-nitro-5-formylthiophene
CID 20213679
5-Amino-4-nitrothiophene-2-carboxamide
CID 20363451
N-(5-formyl-3-nitrothiophen-2-yl)acetamide
CID 23008992

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-nitrothiophene-2-carbaldehyde?
The IUPAC name of 5-amino-4-nitrothiophene-2-carbaldehyde (CID 4200201) is 5-amino-4-nitrothiophene-2-carbaldehyde.
What is the SMILES notation for 5-amino-4-nitrothiophene-2-carbaldehyde?
The canonical SMILES for 5-amino-4-nitrothiophene-2-carbaldehyde is Nc1sc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-4-nitrothiophene-2-carbaldehyde?
The InChIKey is CRWPRTSATHQOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c6-5-4(7(9)10)1-3(2-8)11-5/h1-2H,6H2.
What are the key properties of 5-amino-4-nitrothiophene-2-carbaldehyde?
5-amino-4-nitrothiophene-2-carbaldehyde has a molecular weight of 172.17 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-nitrothiophene-2-carbaldehyde is sourced from PubChem (CID 4200201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).