2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol

C14H11BrN2O3 — CID 3441814

IUPAC2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol
SMILESCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(Br)c1
InChIInChI=1S/C14H11BrN2O3/c1-9-2-4-13(12(15)6-9)16-8-10-7-11(17(19)20)3-5-14(10)18/h2-8,18H,1H3/b16-8+
InChIKeyFZDCMMPDFGXGHN-LZYBPNLTSA-N
MW335.16 g/mol
LogP4.12
Rot. Bonds3

About 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol

2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol (PubChem CID 3441814) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol
PubChem CID3441814
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol
SMILESCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(Br)c1
InChIInChI=1S/C14H11BrN2O3/c1-9-2-4-13(12(15)6-9)16-8-10-7-11(17(19)20)3-5-14(10)18/h2-8,18H,1H3/b16-8+
InChIKeyFZDCMMPDFGXGHN-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 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol (CID 3441814) is 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol is Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol?
The InChIKey is FZDCMMPDFGXGHN-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-9-2-4-13(12(15)6-9)16-8-10-7-11(17(19)20)3-5-14(10)18/h2-8,18H,1H3/b16-8+.
What are the key properties of 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol?
2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol 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 2-[(2-bromo-4-methylphenyl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 3441814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).