1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine

C21H16ClN3O5 — CID 126221072

IUPAC1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)c(C)c1
InChIInChI=1S/C21H16ClN3O5/c1-13-3-6-18(14(2)9-13)23-12-15-4-7-20(17(22)10-15)30-21-8-5-16(24(26)27)11-19(21)25(28)29/h3-12H,1-2H3/b23-12+
InChIKeyYPKSMZFNMJOKJI-FSJBWODESA-N
MW425.83 g/mol
LogP6.32
Rot. Bonds6

About 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine

1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine (PubChem CID 126221072) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
PubChem CID126221072
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)c(C)c1
InChIInChI=1S/C21H16ClN3O5/c1-13-3-6-18(14(2)9-13)23-12-15-4-7-20(17(22)10-15)30-21-8-5-16(24(26)27)11-19(21)25(28)29/h3-12H,1-2H3/b23-12+
InChIKeyYPKSMZFNMJOKJI-FSJBWODESA-N
XLogP6.32
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 56.32
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'}

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Related Compounds

1-[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126218076
N-(2,4-dimethylphenyl)-1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methanimine
CID 126207770
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218592
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126218866
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine
CID 5199385
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579
[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244133

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine?
The IUPAC name of 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine (CID 126221072) is 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine.
What is the SMILES notation for 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine?
The canonical SMILES for 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine is Cc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)c(C)c1.
What is the InChIKey of 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine?
The InChIKey is YPKSMZFNMJOKJI-FSJBWODESA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-13-3-6-18(14(2)9-13)23-12-15-4-7-20(17(22)10-15)30-21-8-5-16(24(26)27)11-19(21)25(28)29/h3-12H,1-2H3/b23-12+.
What are the key properties of 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine?
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine has a molecular weight of 425.83 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine is sourced from PubChem (CID 126221072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).