4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C11H9Br2N5O4 — CID 135606159

IUPAC4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nonc2N)c(Br)c(Br)c1O
InChIInChI=1S/C11H9Br2N5O4/c1-21-5-2-4(6(12)7(13)9(5)19)3-15-16-11(20)8-10(14)18-22-17-8/h2-3,19H,1H3,(H2,14,18)(H,16,20)/b15-3+
InChIKeySKANBGVFMOQGTM-CRKCGEKBSA-N
MW435.03 g/mol
LogP1.65
Rot. Bonds4

About 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 135606159) has the molecular formula C11H9Br2N5O4 and a molecular weight of 435.03 g/mol. Its IUPAC name is 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID135606159
Molecular FormulaC11H9Br2N5O4
Molecular Weight435.03 g/mol
Exact Mass432.90
IUPAC Name4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nonc2N)c(Br)c(Br)c1O
InChIInChI=1S/C11H9Br2N5O4/c1-21-5-2-4(6(12)7(13)9(5)19)3-15-16-11(20)8-10(14)18-22-17-8/h2-3,19H,1H3,(H2,14,18)(H,16,20)/b15-3+
InChIKeySKANBGVFMOQGTM-CRKCGEKBSA-N
XLogP1.65
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.03
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 137089066
3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
2-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135922466
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 163326149
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 3295001
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135679495
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5497402
4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5074141
4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135909224
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 1362157

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 135606159) is 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nonc2N)c(Br)c(Br)c1O.
What is the InChIKey of 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is SKANBGVFMOQGTM-CRKCGEKBSA-N. The full InChI is InChI=1S/C11H9Br2N5O4/c1-21-5-2-4(6(12)7(13)9(5)19)3-15-16-11(20)8-10(14)18-22-17-8/h2-3,19H,1H3,(H2,14,18)(H,16,20)/b15-3+.
What are the key properties of 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 435.03 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 135606159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).