5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

C14H8ClNO2 — CID 3726205

IUPAC5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1C(=Cc2cccnc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H8ClNO2/c15-10-3-4-12-11(7-10)14(17)13(18-12)6-9-2-1-5-16-8-9/h1-8H
InChIKeySTCIJYQIVUJARO-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.35
Rot. Bonds1

About 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 3726205) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID3726205
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1C(=Cc2cccnc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H8ClNO2/c15-10-3-4-12-11(7-10)14(17)13(18-12)6-9-2-1-5-16-8-9/h1-8H
InChIKeySTCIJYQIVUJARO-UHFFFAOYSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one
CID 54459068
(2Z)-5-chloro-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823460
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 4861173
(2Z)-5-chloro-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823459
(2E)-2-[(3-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 127256784
(2Z)-5-chloro-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 18823474
(2E)-2-[(3-chlorophenyl)methylidene]-5-methoxy-1-benzofuran-3-one
CID 11108930
(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
CID 97033870
(2Z)-5-chloro-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 18823473
5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
CID 54266310
(2E)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 24762442
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2024820

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one (CID 3726205) is 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one is O=C1C(=Cc2cccnc2)Oc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is STCIJYQIVUJARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c15-10-3-4-12-11(7-10)14(17)13(18-12)6-9-2-1-5-16-8-9/h1-8H.
What are the key properties of 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 257.68 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 3726205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).