2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

C10H9Br2N7O2 — CID 135536605

IUPAC2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESNc1nnnn1CC(=O)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H9Br2N7O2/c11-6-1-5(9(21)7(12)2-6)3-14-15-8(20)4-19-10(13)16-17-18-19/h1-3,21H,4H2,(H,15,20)(H2,13,16,18)/b14-3+
InChIKeyCLBNWYILPORSNV-LZWSPWQCSA-N
MW419.04 g/mol
LogP0.64
Rot. Bonds4

About 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135536605) has the molecular formula C10H9Br2N7O2 and a molecular weight of 419.04 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135536605
Molecular FormulaC10H9Br2N7O2
Molecular Weight419.04 g/mol
Exact Mass416.92
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESNc1nnnn1CC(=O)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H9Br2N7O2/c11-6-1-5(9(21)7(12)2-6)3-14-15-8(20)4-19-10(13)16-17-18-19/h1-3,21H,4H2,(H,15,20)(H2,13,16,18)/b14-3+
InChIKeyCLBNWYILPORSNV-LZWSPWQCSA-N
XLogP0.64
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.04
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 135536605) is 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is Nc1nnnn1CC(=O)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is CLBNWYILPORSNV-LZWSPWQCSA-N. The full InChI is InChI=1S/C10H9Br2N7O2/c11-6-1-5(9(21)7(12)2-6)3-14-15-8(20)4-19-10(13)16-17-18-19/h1-3,21H,4H2,(H,15,20)(H2,13,16,18)/b14-3+.
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 419.04 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135536605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).