3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide

C26H17Br5N2O4 — CID 162104301

IUPAC3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc(Br)c(Br)c(Br)c1O.O=C(Nc1ccccc1)c1ccc(Br)c(Br)c1O
InChIInChI=1S/C13H8Br3NO2.C13H9Br2NO2/c14-9-6-8(12(18)11(16)10(9)15)13(19)17-7-4-2-1-3-5-7;14-10-7-6-9(12(17)11(10)15)13(18)16-8-4-2-1-3-5-8/h1-6,18H,(H,17,19);1-7,17H,(H,16,18)
InChIKeyZFHJVWOJCNHPSC-UHFFFAOYSA-N
MW820.95 g/mol
LogP9.10
Rot. Bonds4

About 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide

3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide (PubChem CID 162104301) has the molecular formula C26H17Br5N2O4 and a molecular weight of 820.95 g/mol. Its IUPAC name is 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide.

Molecular Properties

Compound Name3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide
PubChem CID162104301
Molecular FormulaC26H17Br5N2O4
Molecular Weight820.95 g/mol
Exact Mass815.71
IUPAC Name3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc(Br)c(Br)c(Br)c1O.O=C(Nc1ccccc1)c1ccc(Br)c(Br)c1O
InChIInChI=1S/C13H8Br3NO2.C13H9Br2NO2/c14-9-6-8(12(18)11(16)10(9)15)13(19)17-7-4-2-1-3-5-7;14-10-7-6-9(12(17)11(10)15)13(18)16-8-4-2-1-3-5-8/h1-6,18H,(H,17,19);1-7,17H,(H,16,18)
InChIKeyZFHJVWOJCNHPSC-UHFFFAOYSA-N
XLogP9.10
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.95
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide?
The IUPAC name of 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide (CID 162104301) is 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide.
What is the SMILES notation for 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide?
The canonical SMILES for 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide is O=C(Nc1ccccc1)c1cc(Br)c(Br)c(Br)c1O.O=C(Nc1ccccc1)c1ccc(Br)c(Br)c1O.
What is the InChIKey of 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide?
The InChIKey is ZFHJVWOJCNHPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br3NO2.C13H9Br2NO2/c14-9-6-8(12(18)11(16)10(9)15)13(19)17-7-4-2-1-3-5-7;14-10-7-6-9(12(17)11(10)15)13(18)16-8-4-2-1-3-5-8/h1-6,18H,(H,17,19);1-7,17H,(H,16,18).
What are the key properties of 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide?
3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide has a molecular weight of 820.95 g/mol, XLogP of 9.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-hydroxy-N-phenylbenzamide;3,4,5-tribromo-2-hydroxy-N-phenylbenzamide is sourced from PubChem (CID 162104301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).