1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine

C21H15Br2N3O5 — CID 126219225

IUPAC1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine
SMILESCCc1ccc(/N=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15Br2N3O5/c1-2-13-3-5-16(6-4-13)24-12-14-9-15(22)10-18(23)21(14)31-20-8-7-17(25(27)28)11-19(20)26(29)30/h3-12H,2H2,1H3/b24-12+
InChIKeyNXPNZSZHQLOQMM-WYMPLXKRSA-N
MW549.18 g/mol
LogP7.13
Rot. Bonds7

About 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine

1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine (PubChem CID 126219225) has the molecular formula C21H15Br2N3O5 and a molecular weight of 549.18 g/mol. Its IUPAC name is 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine.

Molecular Properties

Compound Name1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine
PubChem CID126219225
Molecular FormulaC21H15Br2N3O5
Molecular Weight549.18 g/mol
Exact Mass546.94
IUPAC Name1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine
SMILESCCc1ccc(/N=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15Br2N3O5/c1-2-13-3-5-16(6-4-13)24-12-14-9-15(22)10-18(23)21(14)31-20-8-7-17(25(27)28)11-19(20)26(29)30/h3-12H,2H2,1H3/b24-12+
InChIKeyNXPNZSZHQLOQMM-WYMPLXKRSA-N
XLogP7.13
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.18
LogP ≤ 57.13
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-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126209921
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126215177
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126221910
4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate
CID 7774488
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
1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126221185
(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126099083
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine
CID 126052498
[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol
CID 126116017
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine?
The IUPAC name of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine (CID 126219225) is 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine.
What is the SMILES notation for 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine?
The canonical SMILES for 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine is CCc1ccc(/N=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine?
The InChIKey is NXPNZSZHQLOQMM-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H15Br2N3O5/c1-2-13-3-5-16(6-4-13)24-12-14-9-15(22)10-18(23)21(14)31-20-8-7-17(25(27)28)11-19(20)26(29)30/h3-12H,2H2,1H3/b24-12+.
What are the key properties of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine?
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine has a molecular weight of 549.18 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine is sourced from PubChem (CID 126219225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).