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

C11H12BrFN6O2 — CID 136898218

IUPAC4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H12BrFN6O2/c12-7-5-6(1-2-8(7)13)16-11(17-20)9-10(15-4-3-14)19-21-18-9/h1-2,5,20H,3-4,14H2,(H,15,19)(H,16,17)
InChIKeyDAPNMIADTFAXEG-UHFFFAOYSA-N
MW359.16 g/mol
LogP1.40
Rot. Bonds5

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

4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 136898218) has the molecular formula C11H12BrFN6O2 and a molecular weight of 359.16 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID136898218
Molecular FormulaC11H12BrFN6O2
Molecular Weight359.16 g/mol
Exact Mass358.02
IUPAC Name4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H12BrFN6O2/c12-7-5-6(1-2-8(7)13)16-11(17-20)9-10(15-4-3-14)19-21-18-9/h1-2,5,20H,3-4,14H2,(H,15,19)(H,16,17)
InChIKeyDAPNMIADTFAXEG-UHFFFAOYSA-N
XLogP1.40
TPSA121.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 136898218) is 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DAPNMIADTFAXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN6O2/c12-7-5-6(1-2-8(7)13)16-11(17-20)9-10(15-4-3-14)19-21-18-9/h1-2,5,20H,3-4,14H2,(H,15,19)(H,16,17).
What are the key properties of 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 359.16 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 136898218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).