2-[5-(chloromethyl)furan-2-yl]acetic acid

C7H7ClO3 — CID 174376402

IUPAC2-[5-(chloromethyl)furan-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CCl)o1
InChIInChI=1S/C7H7ClO3/c8-4-6-2-1-5(11-6)3-7(9)10/h1-2H,3-4H2,(H,9,10)
InChIKeyLWQSRCYWJUXXLL-UHFFFAOYSA-N
MW174.58 g/mol
LogP1.65
Rot. Bonds3

About 2-[5-(chloromethyl)furan-2-yl]acetic acid

2-[5-(chloromethyl)furan-2-yl]acetic acid (PubChem CID 174376402) has the molecular formula C7H7ClO3 and a molecular weight of 174.58 g/mol. Its IUPAC name is 2-[5-(chloromethyl)furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(chloromethyl)furan-2-yl]acetic acid
PubChem CID174376402
Molecular FormulaC7H7ClO3
Molecular Weight174.58 g/mol
Exact Mass174.01
IUPAC Name2-[5-(chloromethyl)furan-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CCl)o1
InChIInChI=1S/C7H7ClO3/c8-4-6-2-1-5(11-6)3-7(9)10/h1-2H,3-4H2,(H,9,10)
InChIKeyLWQSRCYWJUXXLL-UHFFFAOYSA-N
XLogP1.65
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.58
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)furan-2-yl]acetic acid?
The IUPAC name of 2-[5-(chloromethyl)furan-2-yl]acetic acid (CID 174376402) is 2-[5-(chloromethyl)furan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(chloromethyl)furan-2-yl]acetic acid?
The canonical SMILES for 2-[5-(chloromethyl)furan-2-yl]acetic acid is O=C(O)Cc1ccc(CCl)o1.
What is the InChIKey of 2-[5-(chloromethyl)furan-2-yl]acetic acid?
The InChIKey is LWQSRCYWJUXXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3/c8-4-6-2-1-5(11-6)3-7(9)10/h1-2H,3-4H2,(H,9,10).
What are the key properties of 2-[5-(chloromethyl)furan-2-yl]acetic acid?
2-[5-(chloromethyl)furan-2-yl]acetic acid has a molecular weight of 174.58 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)furan-2-yl]acetic acid is sourced from PubChem (CID 174376402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).