5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran

C12H13ClO3 — CID 159391992

IUPAC5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran
SMILESCc1ccc(C)o1.O=Cc1ccc(CCl)o1
InChIInChI=1S/C6H5ClO2.C6H8O/c7-3-5-1-2-6(4-8)9-5;1-5-3-4-6(2)7-5/h1-2,4H,3H2;3-4H,1-2H3
InChIKeyLMFSAYXCWIDLKB-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.73
Rot. Bonds2

About 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran

5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran (PubChem CID 159391992) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran.

Molecular Properties

Compound Name5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran
PubChem CID159391992
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran
SMILESCc1ccc(C)o1.O=Cc1ccc(CCl)o1
InChIInChI=1S/C6H5ClO2.C6H8O/c7-3-5-1-2-6(4-8)9-5;1-5-3-4-6(2)7-5/h1-2,4H,3H2;3-4H,1-2H3
InChIKeyLMFSAYXCWIDLKB-UHFFFAOYSA-N
XLogP3.73
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran?
The IUPAC name of 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran (CID 159391992) is 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran.
What is the SMILES notation for 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran?
The canonical SMILES for 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran is Cc1ccc(C)o1.O=Cc1ccc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran?
The InChIKey is LMFSAYXCWIDLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO2.C6H8O/c7-3-5-1-2-6(4-8)9-5;1-5-3-4-6(2)7-5/h1-2,4H,3H2;3-4H,1-2H3.
What are the key properties of 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran?
5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran has a molecular weight of 240.69 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran is sourced from PubChem (CID 159391992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).