3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one

C10H9ClN2O2 — CID 59843552

IUPAC3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one
SMILESO=C1C=C(NCc2ccc(Cl)nc2)CO1
InChIInChI=1S/C10H9ClN2O2/c11-9-2-1-7(5-13-9)4-12-8-3-10(14)15-6-8/h1-3,5,12H,4,6H2
InChIKeyCWXIINKRSFWRIP-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.27
Rot. Bonds3

About 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one

3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one (PubChem CID 59843552) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one
PubChem CID59843552
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one
SMILESO=C1C=C(NCc2ccc(Cl)nc2)CO1
InChIInChI=1S/C10H9ClN2O2/c11-9-2-1-7(5-13-9)4-12-8-3-10(14)15-6-8/h1-3,5,12H,4,6H2
InChIKeyCWXIINKRSFWRIP-UHFFFAOYSA-N
XLogP1.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one (CID 59843552) is 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one is O=C1C=C(NCc2ccc(Cl)nc2)CO1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one?
The InChIKey is CWXIINKRSFWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c11-9-2-1-7(5-13-9)4-12-8-3-10(14)15-6-8/h1-3,5,12H,4,6H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one has a molecular weight of 224.65 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one is sourced from PubChem (CID 59843552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).