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

C14H8ClNO2 — CID 54459068

IUPAC5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1OC(=Cc2cccnc2)c2cc(Cl)ccc21
InChIInChI=1S/C14H8ClNO2/c15-10-3-4-11-12(7-10)13(18-14(11)17)6-9-2-1-5-16-8-9/h1-8H
InChIKeyXAHZJXFOJVVBCU-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.40
Rot. Bonds1

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

5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one (PubChem CID 54459068) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one
PubChem CID54459068
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1OC(=Cc2cccnc2)c2cc(Cl)ccc21
InChIInChI=1S/C14H8ClNO2/c15-10-3-4-11-12(7-10)13(18-14(11)17)6-9-2-1-5-16-8-9/h1-8H
InChIKeyXAHZJXFOJVVBCU-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Nicotinic acid, (4-chlorophenyl)methyl ester
CID 533049
2-(3,4-Dichlorophenyl)-2-oxoethyl isonicotinate
CID 902793
(3Z)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylene)furan-2(3H)-one
CID 2230845
3-(4-chlorophenyl)-3-[(3-pyridinylmethyl)amino]-2-benzofuran-1(3H)-one
CID 2899928
5-(4-Chlorophenyl)-3-(3-pyridylmethylene)furan-2-one
CID 2230843
2-Pyridinepropanol, 3,5-dichlorobenzoate (ester), hydrochloride
CID 201206
4-Pyridinepropanol, 3,5-dichlorobenzoate (ester), hydrochloride
CID 201210
2-(4-Chlorophenyl)-2-oxoethyl nicotinate
CID 661010
2-(3-Chlorophenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2346584
3-(4-Chlorophenyl)-3-pyridin-3-yl-2-benzofuran-1-one
CID 56669314
3-Pyridinepropanol, 3,5-dichlorobenzoate (ester), hydrochloride
CID 201208
4-Pyridinepropanol, 2-chlorobenzoate (ester), hydrochloride
CID 201218

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one?
The IUPAC name of 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one (CID 54459068) is 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one.
What is the SMILES notation for 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one?
The canonical SMILES for 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one is O=C1OC(=Cc2cccnc2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one?
The InChIKey is XAHZJXFOJVVBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c15-10-3-4-11-12(7-10)13(18-14(11)17)6-9-2-1-5-16-8-9/h1-8H.
What are the key properties of 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one?
5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one has a molecular weight of 257.68 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one is sourced from PubChem (CID 54459068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).