N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide

C14H10BrClN4O3 — CID 43013401

IUPACN'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide
SMILESN/C(=N\OCc1nnc(-c2ccc(Br)o2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10BrClN4O3/c15-11-6-5-10(22-11)14-19-18-12(23-14)7-21-20-13(17)8-1-3-9(16)4-2-8/h1-6H,7H2,(H2,17,20)
InChIKeyXEXNXDAGWIDOKQ-UHFFFAOYSA-N
MW397.62 g/mol
LogP3.58
Rot. Bonds5

About N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide

N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide (PubChem CID 43013401) has the molecular formula C14H10BrClN4O3 and a molecular weight of 397.62 g/mol. Its IUPAC name is N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide
PubChem CID43013401
Molecular FormulaC14H10BrClN4O3
Molecular Weight397.62 g/mol
Exact Mass395.96
IUPAC NameN'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide
SMILESN/C(=N\OCc1nnc(-c2ccc(Br)o2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10BrClN4O3/c15-11-6-5-10(22-11)14-19-18-12(23-14)7-21-20-13(17)8-1-3-9(16)4-2-8/h1-6H,7H2,(H2,17,20)
InChIKeyXEXNXDAGWIDOKQ-UHFFFAOYSA-N
XLogP3.58
TPSA99.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
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'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide?
The IUPAC name of N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide (CID 43013401) is N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide.
What is the SMILES notation for N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide?
The canonical SMILES for N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide is N/C(=N\OCc1nnc(-c2ccc(Br)o2)o1)c1ccc(Cl)cc1.
What is the InChIKey of N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide?
The InChIKey is XEXNXDAGWIDOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4O3/c15-11-6-5-10(22-11)14-19-18-12(23-14)7-21-20-13(17)8-1-3-9(16)4-2-8/h1-6H,7H2,(H2,17,20).
What are the key properties of N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide?
N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide has a molecular weight of 397.62 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide is sourced from PubChem (CID 43013401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).