4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol

C14H11BrN2O3 — CID 680971

IUPAC4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol
SMILESCc1c(/N=C/c2cc(Br)ccc2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3/c1-9-12(3-2-4-13(9)17(19)20)16-8-10-7-11(15)5-6-14(10)18/h2-8,18H,1H3/b16-8+
InChIKeyVRZLOCZDOZDWJY-LZYBPNLTSA-N
MW335.16 g/mol
LogP4.12
Rot. Bonds3

About 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol

4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol (PubChem CID 680971) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol
PubChem CID680971
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol
SMILESCc1c(/N=C/c2cc(Br)ccc2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3/c1-9-12(3-2-4-13(9)17(19)20)16-8-10-7-11(15)5-6-14(10)18/h2-8,18H,1H3/b16-8+
InChIKeyVRZLOCZDOZDWJY-LZYBPNLTSA-N
XLogP4.12
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2-methyl-3-nitrophenyl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol (CID 680971) is 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol is Cc1c(/N=C/c2cc(Br)ccc2O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol?
The InChIKey is VRZLOCZDOZDWJY-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-9-12(3-2-4-13(9)17(19)20)16-8-10-7-11(15)5-6-14(10)18/h2-8,18H,1H3/b16-8+.
What are the key properties of 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol?
4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol has a molecular weight of 335.16 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methyl-3-nitrophenyl)iminomethyl]phenol is sourced from PubChem (CID 680971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).