1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine

C20H14BrN3O5 — CID 126220246

IUPAC1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C20H14BrN3O5/c1-13-2-5-15(6-3-13)22-12-14-4-8-19(17(21)10-14)29-20-9-7-16(23(25)26)11-18(20)24(27)28/h2-12H,1H3/b22-12+
InChIKeyXDZXWVQVLLUZNE-WSDLNYQXSA-N
MW456.25 g/mol
LogP6.12
Rot. Bonds6

About 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine

1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine (PubChem CID 126220246) has the molecular formula C20H14BrN3O5 and a molecular weight of 456.25 g/mol. Its IUPAC name is 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
PubChem CID126220246
Molecular FormulaC20H14BrN3O5
Molecular Weight456.25 g/mol
Exact Mass455.01
IUPAC Name1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C20H14BrN3O5/c1-13-2-5-15(6-3-13)22-12-14-4-8-19(17(21)10-14)29-20-9-7-16(23(25)26)11-18(20)24(27)28/h2-12H,1H3/b22-12+
InChIKeyXDZXWVQVLLUZNE-WSDLNYQXSA-N
XLogP6.12
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126209921
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218592
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
CID 5073272
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126221072
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
CID 126215705
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol
CID 171978854
N-(2,4-dimethylphenyl)-1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methanimine
CID 126207770
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781
1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126206905

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
The IUPAC name of 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine (CID 126220246) is 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine.
What is the SMILES notation for 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
The canonical SMILES for 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine is Cc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1.
What is the InChIKey of 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
The InChIKey is XDZXWVQVLLUZNE-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H14BrN3O5/c1-13-2-5-15(6-3-13)22-12-14-4-8-19(17(21)10-14)29-20-9-7-16(23(25)26)11-18(20)24(27)28/h2-12H,1H3/b22-12+.
What are the key properties of 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine has a molecular weight of 456.25 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine is sourced from PubChem (CID 126220246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).