1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone

C9H6ClN3O3S — CID 36991578

IUPAC1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(Cl)s1
InChIInChI=1S/C9H6ClN3O3S/c10-8-2-1-7(17-8)6(14)3-12-4-9(11-5-12)13(15)16/h1-2,4-5H,3H2
InChIKeyGKCCCUIKTDONND-UHFFFAOYSA-N
MW271.69 g/mol
LogP2.39
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone

1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone (PubChem CID 36991578) has the molecular formula C9H6ClN3O3S and a molecular weight of 271.69 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone
PubChem CID36991578
Molecular FormulaC9H6ClN3O3S
Molecular Weight271.69 g/mol
Exact Mass270.98
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(Cl)s1
InChIInChI=1S/C9H6ClN3O3S/c10-8-2-1-7(17-8)6(14)3-12-4-9(11-5-12)13(15)16/h1-2,4-5H,3H2
InChIKeyGKCCCUIKTDONND-UHFFFAOYSA-N
XLogP2.39
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone (CID 36991578) is 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The InChIKey is GKCCCUIKTDONND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3S/c10-8-2-1-7(17-8)6(14)3-12-4-9(11-5-12)13(15)16/h1-2,4-5H,3H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone?
1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone has a molecular weight of 271.69 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 36991578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).