2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol

C13H10Br2ClNO — CID 63477386

IUPAC2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
SMILESOc1c(Br)cccc1CNc1cc(Br)ccc1Cl
InChIInChI=1S/C13H10Br2ClNO/c14-9-4-5-11(16)12(6-9)17-7-8-2-1-3-10(15)13(8)18/h1-6,17-18H,7H2
InChIKeySTOQPOBPRKLYKE-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.18
Rot. Bonds3

About 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol

2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol (PubChem CID 63477386) has the molecular formula C13H10Br2ClNO and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
PubChem CID63477386
Molecular FormulaC13H10Br2ClNO
Molecular Weight391.49 g/mol
Exact Mass388.88
IUPAC Name2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
SMILESOc1c(Br)cccc1CNc1cc(Br)ccc1Cl
InChIInChI=1S/C13H10Br2ClNO/c14-9-4-5-11(16)12(6-9)17-7-8-2-1-3-10(15)13(8)18/h1-6,17-18H,7H2
InChIKeySTOQPOBPRKLYKE-UHFFFAOYSA-N
XLogP5.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol (CID 63477386) is 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol is Oc1c(Br)cccc1CNc1cc(Br)ccc1Cl.
What is the InChIKey of 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol?
The InChIKey is STOQPOBPRKLYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNO/c14-9-4-5-11(16)12(6-9)17-7-8-2-1-3-10(15)13(8)18/h1-6,17-18H,7H2.
What are the key properties of 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol?
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol has a molecular weight of 391.49 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol is sourced from PubChem (CID 63477386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).