4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide

C11H12ClN5O — CID 70642546

IUPAC4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(C/N=C(\N)c2nonc2N)cc1Cl
InChIInChI=1S/C11H12ClN5O/c1-6-2-3-7(4-8(6)12)5-15-10(13)9-11(14)17-18-16-9/h2-4H,5H2,1H3,(H2,13,15)(H2,14,17)
InChIKeyYQZZBYPXECJECI-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.52
Rot. Bonds3

About 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 70642546) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID70642546
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(C/N=C(\N)c2nonc2N)cc1Cl
InChIInChI=1S/C11H12ClN5O/c1-6-2-3-7(4-8(6)12)5-15-10(13)9-11(14)17-18-16-9/h2-4H,5H2,1H3,(H2,13,15)(H2,14,17)
InChIKeyYQZZBYPXECJECI-UHFFFAOYSA-N
XLogP1.52
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 70642546) is 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide is Cc1ccc(C/N=C(\N)c2nonc2N)cc1Cl.
What is the InChIKey of 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YQZZBYPXECJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-6-2-3-7(4-8(6)12)5-15-10(13)9-11(14)17-18-16-9/h2-4H,5H2,1H3,(H2,13,15)(H2,14,17).
What are the key properties of 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 265.70 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 70642546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).