2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol

C14H11BrN2O3 — CID 691052

IUPAC2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol
SMILESCc1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C14H11BrN2O3/c1-9-2-5-12(14(18)6-9)16-8-10-3-4-11(15)13(7-10)17(19)20/h2-8,18H,1H3/b16-8+
InChIKeyZDNHRRABSNHXEC-LZYBPNLTSA-N
MW335.16 g/mol
LogP4.12
Rot. Bonds3

About 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol

2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol (PubChem CID 691052) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol
PubChem CID691052
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol
SMILESCc1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C14H11BrN2O3/c1-9-2-5-12(14(18)6-9)16-8-10-3-4-11(15)13(7-10)17(19)20/h2-8,18H,1H3/b16-8+
InChIKeyZDNHRRABSNHXEC-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_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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Related Compounds

5-methyl-2-[(4-methylphenyl)methylideneamino]phenol
CID 30224082
1-(4-bromo-3-nitrophenyl)-N-(4-bromophenyl)methanimine
CID 4180599
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
N-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]acetamide
CID 3598154
2-[(4-fluorophenyl)methylideneamino]-5-methylphenol
CID 11579513
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 7373616
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
CID 126221857
(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 1381191
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
4-[(2-bromo-4-methylphenyl)iminomethyl]-2-iodophenol
CID 137100162
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
4-bromo-3-nitrobenzaldehyde
CID 808792

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol (CID 691052) is 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol is Cc1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c(O)c1.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol?
The InChIKey is ZDNHRRABSNHXEC-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-9-2-5-12(14(18)6-9)16-8-10-3-4-11(15)13(7-10)17(19)20/h2-8,18H,1H3/b16-8+.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol?
2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol 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-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol is sourced from PubChem (CID 691052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).