1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine

C20H14N4O8 — CID 5185694

IUPAC1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine
SMILESCOc1cc(/C=N/c2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O8/c1-31-20-9-13(12-21-14-3-2-4-15(10-14)22(25)26)5-7-19(20)32-18-8-6-16(23(27)28)11-17(18)24(29)30/h2-12H,1H3/b21-12+
InChIKeyRBUBAJJNXKVZBQ-CIAFOILYSA-N
MW438.35 g/mol
LogP4.96
Rot. Bonds8

About 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine

1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine (PubChem CID 5185694) has the molecular formula C20H14N4O8 and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine
PubChem CID5185694
Molecular FormulaC20H14N4O8
Molecular Weight438.35 g/mol
Exact Mass438.08
IUPAC Name1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine
SMILESCOc1cc(/C=N/c2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O8/c1-31-20-9-13(12-21-14-3-2-4-15(10-14)22(25)26)5-7-19(20)32-18-8-6-16(23(27)28)11-17(18)24(29)30/h2-12H,1H3/b21-12+
InChIKeyRBUBAJJNXKVZBQ-CIAFOILYSA-N
XLogP4.96
TPSA160.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine?
The IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine (CID 5185694) is 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine.
What is the SMILES notation for 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine?
The canonical SMILES for 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine is COc1cc(/C=N/c2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine?
The InChIKey is RBUBAJJNXKVZBQ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H14N4O8/c1-31-20-9-13(12-21-14-3-2-4-15(10-14)22(25)26)5-7-19(20)32-18-8-6-16(23(27)28)11-17(18)24(29)30/h2-12H,1H3/b21-12+.
What are the key properties of 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine?
1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine has a molecular weight of 438.35 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)methanimine is sourced from PubChem (CID 5185694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).