2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

C15H11Br2N5O2 — CID 1219430

IUPAC2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H11Br2N5O2/c16-10-5-9(6-11(17)15(10)24)7-18-20-14(23)8-22-13-4-2-1-3-12(13)19-21-22/h1-7,24H,8H2,(H,20,23)
InChIKeySLIUTXHCQYNYPN-UHFFFAOYSA-N
MW453.09 g/mol
LogP2.81
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 1219430) has the molecular formula C15H11Br2N5O2 and a molecular weight of 453.09 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID1219430
Molecular FormulaC15H11Br2N5O2
Molecular Weight453.09 g/mol
Exact Mass450.93
IUPAC Name2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H11Br2N5O2/c16-10-5-9(6-11(17)15(10)24)7-18-20-14(23)8-22-13-4-2-1-3-12(13)19-21-22/h1-7,24H,8H2,(H,20,23)
InChIKeySLIUTXHCQYNYPN-UHFFFAOYSA-N
XLogP2.81
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.09
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136697516
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
2-(benzotriazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 8976200
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 155807833
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6115175
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 135900957
2-(benzotriazol-1-yl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]acetamide
CID 8978650

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (CID 1219430) is 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is O=C(Cn1nnc2ccccc21)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is SLIUTXHCQYNYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N5O2/c16-10-5-9(6-11(17)15(10)24)7-18-20-14(23)8-22-13-4-2-1-3-12(13)19-21-22/h1-7,24H,8H2,(H,20,23).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 453.09 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1219430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).