(2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride

C18H12ClNO2 — CID 166234458

IUPAC(2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride
SMILESCl.O=C1/C(=C/c2ccc3cnccc3c2)Oc2ccccc21
InChIInChI=1S/C18H11NO2.ClH/c20-18-15-3-1-2-4-16(15)21-17(18)10-12-5-6-14-11-19-8-7-13(14)9-12;/h1-11H;1H/b17-10-;
InChIKeyYHKSFCKJMKEZEY-HVHKRRFMSA-N
MW309.75 g/mol
LogP4.27
Rot. Bonds1

About (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride

(2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride (PubChem CID 166234458) has the molecular formula C18H12ClNO2 and a molecular weight of 309.75 g/mol. Its IUPAC name is (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride
PubChem CID166234458
Molecular FormulaC18H12ClNO2
Molecular Weight309.75 g/mol
Exact Mass309.06
IUPAC Name(2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride
SMILESCl.O=C1/C(=C/c2ccc3cnccc3c2)Oc2ccccc21
InChIInChI=1S/C18H11NO2.ClH/c20-18-15-3-1-2-4-16(15)21-17(18)10-12-5-6-14-11-19-8-7-13(14)9-12;/h1-11H;1H/b17-10-;
InChIKeyYHKSFCKJMKEZEY-HVHKRRFMSA-N
XLogP4.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 54.27
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

2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
(2E)-2-[(4-aminophenyl)methylidene]-1-benzofuran-3-one
CID 177443194
(2E)-2-[(3-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 127256784
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-1-benzofuran-3-one
CID 14547034
(2E)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 24762442
2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 91304244
5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 3726205
2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 6447057
CID 53380131
CID 53380131
(2E)-2-[(9-ethylcarbazol-3-yl)methylidene]-1-benzofuran-3-one
CID 58621794
deuterio(isoquinolin-6-yl)methanone
CID 154715410
(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one
CID 155262586

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride?
The IUPAC name of (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride (CID 166234458) is (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride.
What is the SMILES notation for (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride?
The canonical SMILES for (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride is Cl.O=C1/C(=C/c2ccc3cnccc3c2)Oc2ccccc21.
What is the InChIKey of (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride?
The InChIKey is YHKSFCKJMKEZEY-HVHKRRFMSA-N. The full InChI is InChI=1S/C18H11NO2.ClH/c20-18-15-3-1-2-4-16(15)21-17(18)10-12-5-6-14-11-19-8-7-13(14)9-12;/h1-11H;1H/b17-10-;.
What are the key properties of (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride?
(2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride has a molecular weight of 309.75 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride is sourced from PubChem (CID 166234458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).