5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde

C5H3ClN2O3S — CID 89283322

IUPAC5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde
SMILESNc1sc(C=O)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C5H3ClN2O3S/c6-3-2(1-9)12-5(7)4(3)8(10)11/h1H,7H2
InChIKeyRTMAAGYBYWLKFM-UHFFFAOYSA-N
MW206.61 g/mol
LogP1.70
Rot. Bonds2

About 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde

5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde (PubChem CID 89283322) has the molecular formula C5H3ClN2O3S and a molecular weight of 206.61 g/mol. Its IUPAC name is 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde
PubChem CID89283322
Molecular FormulaC5H3ClN2O3S
Molecular Weight206.61 g/mol
Exact Mass205.96
IUPAC Name5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde
SMILESNc1sc(C=O)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C5H3ClN2O3S/c6-3-2(1-9)12-5(7)4(3)8(10)11/h1H,7H2
InChIKeyRTMAAGYBYWLKFM-UHFFFAOYSA-N
XLogP1.70
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.61
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde?
The IUPAC name of 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde (CID 89283322) is 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde.
What is the SMILES notation for 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde?
The canonical SMILES for 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde is Nc1sc(C=O)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde?
The InChIKey is RTMAAGYBYWLKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O3S/c6-3-2(1-9)12-5(7)4(3)8(10)11/h1H,7H2.
What are the key properties of 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde?
5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde has a molecular weight of 206.61 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde is sourced from PubChem (CID 89283322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).