3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one

C10H7ClO3 — CID 134811465

IUPAC3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one
SMILESCC1=CC(=Cc2ccc(Cl)o2)C(=O)O1
InChIInChI=1S/C10H7ClO3/c1-6-4-7(10(12)13-6)5-8-2-3-9(11)14-8/h2-5H,1H3
InChIKeyPYJNVPSGNGXCPL-UHFFFAOYSA-N
MW210.62 g/mol
LogP2.78
Rot. Bonds1

About 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one

3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one (PubChem CID 134811465) has the molecular formula C10H7ClO3 and a molecular weight of 210.62 g/mol. Its IUPAC name is 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one.

Molecular Properties

Compound Name3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one
PubChem CID134811465
Molecular FormulaC10H7ClO3
Molecular Weight210.62 g/mol
Exact Mass210.01
IUPAC Name3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one
SMILESCC1=CC(=Cc2ccc(Cl)o2)C(=O)O1
InChIInChI=1S/C10H7ClO3/c1-6-4-7(10(12)13-6)5-8-2-3-9(11)14-8/h2-5H,1H3
InChIKeyPYJNVPSGNGXCPL-UHFFFAOYSA-N
XLogP2.78
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one?
The IUPAC name of 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one (CID 134811465) is 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one.
What is the SMILES notation for 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one?
The canonical SMILES for 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one is CC1=CC(=Cc2ccc(Cl)o2)C(=O)O1.
What is the InChIKey of 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one?
The InChIKey is PYJNVPSGNGXCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3/c1-6-4-7(10(12)13-6)5-8-2-3-9(11)14-8/h2-5H,1H3.
What are the key properties of 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one?
3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one has a molecular weight of 210.62 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorofuran-2-yl)methylidene]-5-methylfuran-2-one is sourced from PubChem (CID 134811465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).