2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C11H12BrN7O3 — CID 137101904

IUPAC2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)Cn2nnnc2N)c1O
InChIInChI=1S/C11H12BrN7O3/c1-22-8-3-7(12)2-6(10(8)21)4-14-15-9(20)5-19-11(13)16-17-18-19/h2-4,21H,5H2,1H3,(H,15,20)(H2,13,16,18)/b14-4-
InChIKeyFUXVCIYCMMJFHG-CPSFFCFKSA-N
MW370.17 g/mol
LogP-0.12
Rot. Bonds5

About 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 137101904) has the molecular formula C11H12BrN7O3 and a molecular weight of 370.17 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID137101904
Molecular FormulaC11H12BrN7O3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)Cn2nnnc2N)c1O
InChIInChI=1S/C11H12BrN7O3/c1-22-8-3-7(12)2-6(10(8)21)4-14-15-9(20)5-19-11(13)16-17-18-19/h2-4,21H,5H2,1H3,(H,15,20)(H2,13,16,18)/b14-4-
InChIKeyFUXVCIYCMMJFHG-CPSFFCFKSA-N
XLogP-0.12
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136776045
2-(5-aminotetrazol-1-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 948077
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3460234
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 135679057
2-amino-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136926350
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135613904
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
2-(5-aminotetrazol-1-yl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 5334953
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941996
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 136820235

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 137101904) is 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(Br)cc(/C=N\NC(=O)Cn2nnnc2N)c1O.
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is FUXVCIYCMMJFHG-CPSFFCFKSA-N. The full InChI is InChI=1S/C11H12BrN7O3/c1-22-8-3-7(12)2-6(10(8)21)4-14-15-9(20)5-19-11(13)16-17-18-19/h2-4,21H,5H2,1H3,(H,15,20)(H2,13,16,18)/b14-4-.
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 370.17 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137101904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).