2,2-dichloro-1-(5-methylfuran-2-yl)ethanone

C7H6Cl2O2 — CID 116827193

IUPAC2,2-dichloro-1-(5-methylfuran-2-yl)ethanone
SMILESCc1ccc(C(=O)C(Cl)Cl)o1
InChIInChI=1S/C7H6Cl2O2/c1-4-2-3-5(11-4)6(10)7(8)9/h2-3,7H,1H3
InChIKeyMZSOAUBENATPAA-UHFFFAOYSA-N
MW193.03 g/mol
LogP2.57
Rot. Bonds2

About 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone

2,2-dichloro-1-(5-methylfuran-2-yl)ethanone (PubChem CID 116827193) has the molecular formula C7H6Cl2O2 and a molecular weight of 193.03 g/mol. Its IUPAC name is 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(5-methylfuran-2-yl)ethanone
PubChem CID116827193
Molecular FormulaC7H6Cl2O2
Molecular Weight193.03 g/mol
Exact Mass191.97
IUPAC Name2,2-dichloro-1-(5-methylfuran-2-yl)ethanone
SMILESCc1ccc(C(=O)C(Cl)Cl)o1
InChIInChI=1S/C7H6Cl2O2/c1-4-2-3-5(11-4)6(10)7(8)9/h2-3,7H,1H3
InChIKeyMZSOAUBENATPAA-UHFFFAOYSA-N
XLogP2.57
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.03
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-methylfuran-2-yl)-2,2-diphenylethanone
CID 125472505
3,3,3-trifluoro-1-(5-methylfuran-2-yl)-2-(trifluoromethyl)propan-1-one
CID 103309400
ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
CID 146010164
potassium 5-methylfuran-2-carboxylate
CID 90487955
3-methyl-2-(methylaminomethyl)-1-(5-methylfuran-2-yl)butan-1-one
CID 116923562
propan-2-yl 5-methylfuran-2-carboxylate
CID 60643123
3-chloro-1-(5-methylfuran-2-yl)propan-1-one
CID 116917885
2-(5-methylfuran-2-carbonyl)pentanenitrile
CID 79404948
(Z)-4-hydroxy-3-(5-methylfuran-2-yl)pent-3-en-2-one
CID 10375022
1,5-bis(5-methylfuran-2-yl)pentane-1,5-dione;ethane
CID 144689486
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034256
3-methyl-1-(5-methylfuran-2-yl)pentan-1-one
CID 114874036

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone?
The IUPAC name of 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone (CID 116827193) is 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone is Cc1ccc(C(=O)C(Cl)Cl)o1.
What is the InChIKey of 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone?
The InChIKey is MZSOAUBENATPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O2/c1-4-2-3-5(11-4)6(10)7(8)9/h2-3,7H,1H3.
What are the key properties of 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone?
2,2-dichloro-1-(5-methylfuran-2-yl)ethanone has a molecular weight of 193.03 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(5-methylfuran-2-yl)ethanone is sourced from PubChem (CID 116827193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).