2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

C11H12BrN7O2 — CID 6884643

IUPAC2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)Cn1nnnc1N
InChIInChI=1S/C11H12BrN7O2/c1-21-9-3-2-8(12)4-7(9)5-14-15-10(20)6-19-11(13)16-17-18-19/h2-5H,6H2,1H3,(H,15,20)(H2,13,16,18)/b14-5+
InChIKeyDEQAXFMNMOVBLA-LHHJGKSTSA-N
MW354.17 g/mol
LogP0.18
Rot. Bonds5

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

2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6884643) has the molecular formula C11H12BrN7O2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
PubChem CID6884643
Molecular FormulaC11H12BrN7O2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)Cn1nnnc1N
InChIInChI=1S/C11H12BrN7O2/c1-21-9-3-2-8(12)4-7(9)5-14-15-10(20)6-19-11(13)16-17-18-19/h2-5H,6H2,1H3,(H,15,20)(H2,13,16,18)/b14-5+
InChIKeyDEQAXFMNMOVBLA-LHHJGKSTSA-N
XLogP0.18
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 50.18
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (CID 6884643) is 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is COc1ccc(Br)cc1/C=N/NC(=O)Cn1nnnc1N.
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is DEQAXFMNMOVBLA-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H12BrN7O2/c1-21-9-3-2-8(12)4-7(9)5-14-15-10(20)6-19-11(13)16-17-18-19/h2-5H,6H2,1H3,(H,15,20)(H2,13,16,18)/b14-5+.
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 354.17 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6884643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).