N'-hydroxy-3-nitrothiophene-2-carboximidamide

C5H5N3O3S — CID 71350851

IUPACN'-hydroxy-3-nitrothiophene-2-carboximidamide
SMILESNC(=NO)c1sccc1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O3S/c6-5(7-9)4-3(8(10)11)1-2-12-4/h1-2,9H,(H2,6,7)
InChIKeyGAKLTPUFNKNAIM-UHFFFAOYSA-N
MW187.18 g/mol
LogP0.75
Rot. Bonds2

About N'-hydroxy-3-nitrothiophene-2-carboximidamide

N'-hydroxy-3-nitrothiophene-2-carboximidamide (PubChem CID 71350851) has the molecular formula C5H5N3O3S and a molecular weight of 187.18 g/mol. Its IUPAC name is N'-hydroxy-3-nitrothiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-nitrothiophene-2-carboximidamide
PubChem CID71350851
Molecular FormulaC5H5N3O3S
Molecular Weight187.18 g/mol
Exact Mass187.01
IUPAC NameN'-hydroxy-3-nitrothiophene-2-carboximidamide
SMILESNC(=NO)c1sccc1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O3S/c6-5(7-9)4-3(8(10)11)1-2-12-4/h1-2,9H,(H2,6,7)
InChIKeyGAKLTPUFNKNAIM-UHFFFAOYSA-N
XLogP0.75
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N'-hydroxy-3-nitrothiophene-2-carboximidamide?
The IUPAC name of N'-hydroxy-3-nitrothiophene-2-carboximidamide (CID 71350851) is N'-hydroxy-3-nitrothiophene-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-3-nitrothiophene-2-carboximidamide?
The canonical SMILES for N'-hydroxy-3-nitrothiophene-2-carboximidamide is NC(=NO)c1sccc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-3-nitrothiophene-2-carboximidamide?
The InChIKey is GAKLTPUFNKNAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O3S/c6-5(7-9)4-3(8(10)11)1-2-12-4/h1-2,9H,(H2,6,7).
What are the key properties of N'-hydroxy-3-nitrothiophene-2-carboximidamide?
N'-hydroxy-3-nitrothiophene-2-carboximidamide has a molecular weight of 187.18 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-nitrothiophene-2-carboximidamide is sourced from PubChem (CID 71350851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).