2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide

C14H10Br3N3O2 — CID 135615811

IUPAC2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
SMILESNc1c(Br)cc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H10Br3N3O2/c15-8-1-2-12(21)7(3-8)6-19-20-14(22)10-4-9(16)5-11(17)13(10)18/h1-6,21H,18H2,(H,20,22)/b19-6+
InChIKeyGVQRIJKMTZRLPQ-KPSZGOFPSA-N
MW491.97 g/mol
LogP4.03
Rot. Bonds3

About 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide

2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135615811) has the molecular formula C14H10Br3N3O2 and a molecular weight of 491.97 g/mol. Its IUPAC name is 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135615811
Molecular FormulaC14H10Br3N3O2
Molecular Weight491.97 g/mol
Exact Mass488.83
IUPAC Name2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
SMILESNc1c(Br)cc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H10Br3N3O2/c15-8-1-2-12(21)7(3-8)6-19-20-14(22)10-4-9(16)5-11(17)13(10)18/h1-6,21H,18H2,(H,20,22)/b19-6+
InChIKeyGVQRIJKMTZRLPQ-KPSZGOFPSA-N
XLogP4.03
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide (CID 135615811) is 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide is Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is GVQRIJKMTZRLPQ-KPSZGOFPSA-N. The full InChI is InChI=1S/C14H10Br3N3O2/c15-8-1-2-12(21)7(3-8)6-19-20-14(22)10-4-9(16)5-11(17)13(10)18/h1-6,21H,18H2,(H,20,22)/b19-6+.
What are the key properties of 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide?
2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 491.97 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135615811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).