4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol

C19H11BrClN3O2 — CID 135939538

IUPAC4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ncccc3o2)cc1
InChIInChI=1S/C19H11BrClN3O2/c20-13-8-12(17(25)15(21)9-13)10-23-14-5-3-11(4-6-14)19-24-18-16(26-19)2-1-7-22-18/h1-10,25H/b23-10+
InChIKeyZNXKIGHBINIOJX-AUEPDCJTSA-N
MW428.67 g/mol
LogP5.76
Rot. Bonds3

About 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol

4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol (PubChem CID 135939538) has the molecular formula C19H11BrClN3O2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol
PubChem CID135939538
Molecular FormulaC19H11BrClN3O2
Molecular Weight428.67 g/mol
Exact Mass426.97
IUPAC Name4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ncccc3o2)cc1
InChIInChI=1S/C19H11BrClN3O2/c20-13-8-12(17(25)15(21)9-13)10-23-14-5-3-11(4-6-14)19-24-18-16(26-19)2-1-7-22-18/h1-10,25H/b23-10+
InChIKeyZNXKIGHBINIOJX-AUEPDCJTSA-N
XLogP5.76
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol (CID 135939538) is 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol is Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ncccc3o2)cc1.
What is the InChIKey of 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is ZNXKIGHBINIOJX-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H11BrClN3O2/c20-13-8-12(17(25)15(21)9-13)10-23-14-5-3-11(4-6-14)19-24-18-16(26-19)2-1-7-22-18/h1-10,25H/b23-10+.
What are the key properties of 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol?
4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 428.67 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 135939538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).