4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol

C15H13BrN2O4 — CID 3746311

IUPAC4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol
SMILESCCc1ccc(O)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C15H13BrN2O4/c1-2-9-3-4-14(19)12(5-9)17-8-10-6-11(16)7-13(15(10)20)18(21)22/h3-8,19-20H,2H2,1H3/b17-8+
InChIKeyKZQORDYQRJQBDG-CAOOACKPSA-N
MW365.18 g/mol
LogP4.08
Rot. Bonds4

About 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol

4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol (PubChem CID 3746311) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol
PubChem CID3746311
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC Name4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol
SMILESCCc1ccc(O)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C15H13BrN2O4/c1-2-9-3-4-14(19)12(5-9)17-8-10-6-11(16)7-13(15(10)20)18(21)22/h3-8,19-20H,2H2,1H3/b17-8+
InChIKeyKZQORDYQRJQBDG-CAOOACKPSA-N
XLogP4.08
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol?
The IUPAC name of 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol (CID 3746311) is 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol is CCc1ccc(O)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol?
The InChIKey is KZQORDYQRJQBDG-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-2-9-3-4-14(19)12(5-9)17-8-10-6-11(16)7-13(15(10)20)18(21)22/h3-8,19-20H,2H2,1H3/b17-8+.
What are the key properties of 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol?
4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol has a molecular weight of 365.18 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-ethyl-2-hydroxyphenyl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 3746311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).