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

C21H16ClN3O5 — CID 126218592

IUPAC1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1C
InChIInChI=1S/C21H16ClN3O5/c1-13-3-5-16(9-14(13)2)23-12-15-4-7-20(18(22)10-15)30-21-8-6-17(24(26)27)11-19(21)25(28)29/h3-12H,1-2H3/b23-12+
InChIKeyQXTXCALGNPHNDK-FSJBWODESA-N
MW425.83 g/mol
LogP6.32
Rot. Bonds6

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

1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine (PubChem CID 126218592) 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-(3,4-dimethylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
PubChem CID126218592
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1C
InChIInChI=1S/C21H16ClN3O5/c1-13-3-5-16(9-14(13)2)23-12-15-4-7-20(18(22)10-15)30-21-8-6-17(24(26)27)11-19(21)25(28)29/h3-12H,1-2H3/b23-12+
InChIKeyQXTXCALGNPHNDK-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-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126221072
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
N-(3-chloro-4-methoxyphenyl)-1-(4-nitrophenyl)methanimine
CID 964364
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126218866
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126215177
N-(3-chloro-4-methylphenyl)-1-[2-(2,4-dinitrophenoxy)naphthalen-1-yl]methanimine
CID 126225989
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
CID 5073272
1-[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126218076

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine?
The IUPAC name of 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine (CID 126218592) is 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine.
What is the SMILES notation for 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine?
The canonical SMILES for 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine is Cc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1C.
What is the InChIKey of 1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine?
The InChIKey is QXTXCALGNPHNDK-FSJBWODESA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-13-3-5-16(9-14(13)2)23-12-15-4-7-20(18(22)10-15)30-21-8-6-17(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-(3,4-dimethylphenyl)methanimine?
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-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-(3,4-dimethylphenyl)methanimine is sourced from PubChem (CID 126218592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).