N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide

C17H15N3O2 — CID 5465564

IUPACN'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide
SMILESCc1ccc(-n2cc(/C(N)=N\O)c3ccccc3c2=O)cc1
InChIInChI=1S/C17H15N3O2/c1-11-6-8-12(9-7-11)20-10-15(16(18)19-22)13-4-2-3-5-14(13)17(20)21/h2-10,22H,1H3,(H2,18,19)
InChIKeyKYELMGOGLTXDJH-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.39
Rot. Bonds2

About N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide

N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide (PubChem CID 5465564) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide
PubChem CID5465564
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC NameN'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide
SMILESCc1ccc(-n2cc(/C(N)=N\O)c3ccccc3c2=O)cc1
InChIInChI=1S/C17H15N3O2/c1-11-6-8-12(9-7-11)20-10-15(16(18)19-22)13-4-2-3-5-14(13)17(20)21/h2-10,22H,1H3,(H2,18,19)
InChIKeyKYELMGOGLTXDJH-UHFFFAOYSA-N
XLogP2.39
TPSA80.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide (CID 5465564) is N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide is Cc1ccc(-n2cc(/C(N)=N\O)c3ccccc3c2=O)cc1.
What is the InChIKey of N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide?
The InChIKey is KYELMGOGLTXDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-6-8-12(9-7-11)20-10-15(16(18)19-22)13-4-2-3-5-14(13)17(20)21/h2-10,22H,1H3,(H2,18,19).
What are the key properties of N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide?
N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide has a molecular weight of 293.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide is sourced from PubChem (CID 5465564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).