4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C11H8BrN5O4 — CID 5497402

IUPAC4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H8BrN5O4/c12-6-2-8-7(19-4-20-8)1-5(6)3-14-15-11(18)9-10(13)17-21-16-9/h1-3H,4H2,(H2,13,17)(H,15,18)/b14-3-
InChIKeySIBIEMIPWWZVMB-BNNQUZSASA-N
MW354.12 g/mol
LogP0.91
Rot. Bonds3

About 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 5497402) has the molecular formula C11H8BrN5O4 and a molecular weight of 354.12 g/mol. Its IUPAC name is 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID5497402
Molecular FormulaC11H8BrN5O4
Molecular Weight354.12 g/mol
Exact Mass352.98
IUPAC Name4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H8BrN5O4/c12-6-2-8-7(19-4-20-8)1-5(6)3-14-15-11(18)9-10(13)17-21-16-9/h1-3H,4H2,(H2,13,17)(H,15,18)/b14-3-
InChIKeySIBIEMIPWWZVMB-BNNQUZSASA-N
XLogP0.91
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445386
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5074141
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 137089066
4-amino-N-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5368165
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103
4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135606159
4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1028419

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 5497402) is 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is SIBIEMIPWWZVMB-BNNQUZSASA-N. The full InChI is InChI=1S/C11H8BrN5O4/c12-6-2-8-7(19-4-20-8)1-5(6)3-14-15-11(18)9-10(13)17-21-16-9/h1-3H,4H2,(H2,13,17)(H,15,18)/b14-3-.
What are the key properties of 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 354.12 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 5497402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).