2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol

C21H14Br2N2O2 — CID 3923532

IUPAC2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
SMILESCc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H14Br2N2O2/c1-12-15(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+
InChIKeyRZUGGFSMBONLLB-BHGWPJFGSA-N
MW486.16 g/mol
LogP6.78
Rot. Bonds3

About 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol

2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol (PubChem CID 3923532) has the molecular formula C21H14Br2N2O2 and a molecular weight of 486.16 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
PubChem CID3923532
Molecular FormulaC21H14Br2N2O2
Molecular Weight486.16 g/mol
Exact Mass483.94
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
SMILESCc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H14Br2N2O2/c1-12-15(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+
InChIKeyRZUGGFSMBONLLB-BHGWPJFGSA-N
XLogP6.78
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.16
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol (CID 3923532) is 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol is Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1-c1nc2ccccc2o1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol?
The InChIKey is RZUGGFSMBONLLB-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14Br2N2O2/c1-12-15(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol?
2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol has a molecular weight of 486.16 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol is sourced from PubChem (CID 3923532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).