N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide

C20H16ClN3O3 — CID 135709344

IUPACN-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide
SMILESO=C(N/N=C/c1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12)C1CC1
InChIInChI=1S/C20H16ClN3O3/c21-16-7-3-4-8-17(16)24-19(26)14-6-2-1-5-13(14)15(20(24)27)11-22-23-18(25)12-9-10-12/h1-8,11-12,27H,9-10H2,(H,23,25)/b22-11+
InChIKeyZBAUOVHNRMLFNX-SSDVNMTOSA-N
MW381.82 g/mol
LogP3.21
Rot. Bonds4

About N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide

N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide (PubChem CID 135709344) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide
PubChem CID135709344
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC NameN-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide
SMILESO=C(N/N=C/c1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12)C1CC1
InChIInChI=1S/C20H16ClN3O3/c21-16-7-3-4-8-17(16)24-19(26)14-6-2-1-5-13(14)15(20(24)27)11-22-23-18(25)12-9-10-12/h1-8,11-12,27H,9-10H2,(H,23,25)/b22-11+
InChIKeyZBAUOVHNRMLFNX-SSDVNMTOSA-N
XLogP3.21
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]cyclopropanecarboxamide
CID 9234678
N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 4875481
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420026
4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
CID 4081221
2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
CID 4107759
N-[(E)-(2-chlorophenyl)methylideneamino]cyclopropanecarboxamide
CID 5334576
4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 5113602
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4889668
2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 137132847
4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
CID 4293867
2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one
CID 135570241

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide (CID 135709344) is N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide is O=C(N/N=C/c1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12)C1CC1.
What is the InChIKey of N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide?
The InChIKey is ZBAUOVHNRMLFNX-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-16-7-3-4-8-17(16)24-19(26)14-6-2-1-5-13(14)15(20(24)27)11-22-23-18(25)12-9-10-12/h1-8,11-12,27H,9-10H2,(H,23,25)/b22-11+.
What are the key properties of N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide?
N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide has a molecular weight of 381.82 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide is sourced from PubChem (CID 135709344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).