1-(5-chloro-4-nitrothiophen-2-yl)ethanone

C6H4ClNO3S — CID 521105

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C6H4ClNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3
InChIKeyHHHNIUPEIAJYKY-UHFFFAOYSA-N
MW205.62 g/mol
LogP2.51
Rot. Bonds2

About 1-(5-chloro-4-nitrothiophen-2-yl)ethanone

1-(5-chloro-4-nitrothiophen-2-yl)ethanone (PubChem CID 521105) has the molecular formula C6H4ClNO3S and a molecular weight of 205.62 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)ethanone
PubChem CID521105
Molecular FormulaC6H4ClNO3S
Molecular Weight205.62 g/mol
Exact Mass204.96
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C6H4ClNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3
InChIKeyHHHNIUPEIAJYKY-UHFFFAOYSA-N
XLogP2.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.62
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

P5091
CID 2819993
5-Methyl-4-nitrothiophene-2-carboxamide
CID 770001
1-[5-(2,4-Dichlorophenylsulfanyl)-4-nitro-2-thienyl]ethanone
CID 46931952
1-[5-(2,6-Dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
CID 46931957
5-Methyl-4-nitrothiophene-2-carbaldehyde
CID 12589304
1-[5-(4-Chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
CID 2819991
1-(5-((2-Chlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone
CID 46931859
1-(5-((3-Chlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone
CID 46931956
1-(5-((3,5-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone
CID 46931959
1-(5-Phenylsulfanyl-4-nitro-2-thienyl)ethanone
CID 71453283
1-(5-Amino-4-nitrothiophen-2-yl)ethan-1-one
CID 350829
1-(5-Bromo-4-nitro-2-thienyl)ethan-1-one
CID 540647

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)ethanone?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)ethanone (CID 521105) is 1-(5-chloro-4-nitrothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)ethanone?
The InChIKey is HHHNIUPEIAJYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)ethanone?
1-(5-chloro-4-nitrothiophen-2-yl)ethanone has a molecular weight of 205.62 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-nitrothiophen-2-yl)ethanone is sourced from PubChem (CID 521105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).