3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide

C12H13ClN4O2 — CID 173478321

IUPAC3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(-c2noc(CCCCl)n2)c1
InChIInChI=1S/C12H13ClN4O2/c13-6-2-5-10-15-12(17-19-10)9-4-1-3-8(7-9)11(14)16-18/h1,3-4,7,18H,2,5-6H2,(H2,14,16)
InChIKeyUBNIKFHZKNUOBQ-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.00
Rot. Bonds5

About 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide

3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 173478321) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID173478321
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(-c2noc(CCCCl)n2)c1
InChIInChI=1S/C12H13ClN4O2/c13-6-2-5-10-15-12(17-19-10)9-4-1-3-8(7-9)11(14)16-18/h1,3-4,7,18H,2,5-6H2,(H2,14,16)
InChIKeyUBNIKFHZKNUOBQ-UHFFFAOYSA-N
XLogP2.00
TPSA97.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

3-[3-(3-aminophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201009
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 59491889
3-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[3-[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazole;methane
CID 158479499
3-[5-(3-ethoxypropyl)-1,2,4-oxadiazol-3-yl]phenol
CID 78953778
4-(3-quinoxalin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-ol
CID 79192298
1-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808
5-(2-chloroethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 43658624

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide (CID 173478321) is 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(-c2noc(CCCCl)n2)c1.
What is the InChIKey of 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is UBNIKFHZKNUOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c13-6-2-5-10-15-12(17-19-10)9-4-1-3-8(7-9)11(14)16-18/h1,3-4,7,18H,2,5-6H2,(H2,14,16).
What are the key properties of 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide?
3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 280.72 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloropropyl)-1,2,4-oxadiazol-3-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 173478321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).