N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide

C10H9BrFN5O2 — CID 135424981

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C10H9BrFN5O2/c1-13-9-8(16-19-17-9)10(15-18)14-5-2-3-7(12)6(11)4-5/h2-4,18H,1H3,(H,13,17)(H,14,15)
InChIKeyRCQRMWRIVIQLSA-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.07
Rot. Bonds3

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135424981) has the molecular formula C10H9BrFN5O2 and a molecular weight of 330.12 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135424981
Molecular FormulaC10H9BrFN5O2
Molecular Weight330.12 g/mol
Exact Mass328.99
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C10H9BrFN5O2/c1-13-9-8(16-19-17-9)10(15-18)14-5-2-3-7(12)6(11)4-5/h2-4,18H,1H3,(H,13,17)(H,14,15)
InChIKeyRCQRMWRIVIQLSA-UHFFFAOYSA-N
XLogP2.07
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 135424981) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide is CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is RCQRMWRIVIQLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN5O2/c1-13-9-8(16-19-17-9)10(15-18)14-5-2-3-7(12)6(11)4-5/h2-4,18H,1H3,(H,13,17)(H,14,15).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 330.12 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135424981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).