2-chloro-1-(5-nitrofuran-2-yl)ethanone

C6H4ClNO4 — CID 21753

IUPAC2-chloro-1-(5-nitrofuran-2-yl)ethanone
SMILESO=C(CCl)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C6H4ClNO4/c7-3-4(9)5-1-2-6(12-5)8(10)11/h1-2H,3H2
InChIKeyDQJAAEADFORVGZ-UHFFFAOYSA-N
MW189.55 g/mol
LogP1.61
Rot. Bonds3

About 2-chloro-1-(5-nitrofuran-2-yl)ethanone

2-chloro-1-(5-nitrofuran-2-yl)ethanone (PubChem CID 21753) has the molecular formula C6H4ClNO4 and a molecular weight of 189.55 g/mol. Its IUPAC name is 2-chloro-1-(5-nitrofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5-nitrofuran-2-yl)ethanone
PubChem CID21753
Molecular FormulaC6H4ClNO4
Molecular Weight189.55 g/mol
Exact Mass188.98
IUPAC Name2-chloro-1-(5-nitrofuran-2-yl)ethanone
SMILESO=C(CCl)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C6H4ClNO4/c7-3-4(9)5-1-2-6(12-5)8(10)11/h1-2H,3H2
InChIKeyDQJAAEADFORVGZ-UHFFFAOYSA-N
XLogP1.61
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.55
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-Nitrofurfural
CID 12774
2-Acetyl-5-nitrofuran
CID 21348
1-(5-Nitro-2-furyl)-1-pentanone
CID 228591
5-Nitrofuroyl chloride
CID 90711
1-(Furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 8144334
2-Methyl-1-(5-nitrofuran-2-yl)propan-1-one
CID 228586
2-(Chloromethyl)-5-nitrofuran
CID 252555
2-Furamide, 5-nitro-
CID 12792
Furan, 2-ethenyl-5-nitro-
CID 156141
1-(5-Nitrofuran-2-yl)propan-1-one
CID 228582
2-(Dichloromethyl)-5-nitrofuran
CID 1380736
1-(5-Nitrofuran-2-yl)butan-1-one
CID 228585

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5-nitrofuran-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(5-nitrofuran-2-yl)ethanone (CID 21753) is 2-chloro-1-(5-nitrofuran-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5-nitrofuran-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5-nitrofuran-2-yl)ethanone is O=C(CCl)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-chloro-1-(5-nitrofuran-2-yl)ethanone?
The InChIKey is DQJAAEADFORVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO4/c7-3-4(9)5-1-2-6(12-5)8(10)11/h1-2H,3H2.
What are the key properties of 2-chloro-1-(5-nitrofuran-2-yl)ethanone?
2-chloro-1-(5-nitrofuran-2-yl)ethanone has a molecular weight of 189.55 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5-nitrofuran-2-yl)ethanone is sourced from PubChem (CID 21753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).