4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide

C16H14BrN5O2 — CID 138392404

IUPAC4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(/N=C(\NO)c2nonc2Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN5O2/c1-10-2-6-12(7-3-10)18-15(20-23)14-16(22-24-21-14)19-13-8-4-11(17)5-9-13/h2-9,23H,1H3,(H,18,20)(H,19,22)
InChIKeyNCRUGQQTFHDMEV-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.94
Rot. Bonds4

About 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide

4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 138392404) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID138392404
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Name4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(/N=C(\NO)c2nonc2Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN5O2/c1-10-2-6-12(7-3-10)18-15(20-23)14-16(22-24-21-14)19-13-8-4-11(17)5-9-13/h2-9,23H,1H3,(H,18,20)(H,19,22)
InChIKeyNCRUGQQTFHDMEV-UHFFFAOYSA-N
XLogP3.94
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.94
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 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide (CID 138392404) is 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide is Cc1ccc(/N=C(\NO)c2nonc2Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NCRUGQQTFHDMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c1-10-2-6-12(7-3-10)18-15(20-23)14-16(22-24-21-14)19-13-8-4-11(17)5-9-13/h2-9,23H,1H3,(H,18,20)(H,19,22).
What are the key properties of 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 388.23 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)-N-hydroxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 138392404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).