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

C21H15Br2N3O5 — CID 126221910

IUPAC1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine
SMILESCc1cccc(/N=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H15Br2N3O5/c1-12-4-3-5-18(13(12)2)24-11-14-8-15(22)9-17(23)21(14)31-20-7-6-16(25(27)28)10-19(20)26(29)30/h3-11H,1-2H3/b24-11+
InChIKeyAFNJXFXOVZEXLV-BHGWPJFGSA-N
MW549.18 g/mol
LogP7.19
Rot. Bonds6

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

1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine (PubChem CID 126221910) 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-(2,3-dimethylphenyl)methanimine.

Molecular Properties

Compound Name1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine
PubChem CID126221910
Molecular FormulaC21H15Br2N3O5
Molecular Weight549.18 g/mol
Exact Mass546.94
IUPAC Name1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine
SMILESCc1cccc(/N=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H15Br2N3O5/c1-12-4-3-5-18(13(12)2)24-11-14-8-15(22)9-17(23)21(14)31-20-7-6-16(25(27)28)10-19(20)26(29)30/h3-11H,1-2H3/b24-11+
InChIKeyAFNJXFXOVZEXLV-BHGWPJFGSA-N
XLogP7.19
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.18
LogP ≤ 57.19
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-(3,4-dimethylphenyl)methanimine
CID 126215177
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-(4-ethylphenyl)methanimine
CID 126219225
(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126099083
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217645
1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126221185
1-(3,5-dibromo-2-propoxyphenyl)-N-(2,3-dimethylphenyl)methanimine
CID 126214465
5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126090410
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126220358
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126216677

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine?
The IUPAC name of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine (CID 126221910) is 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine.
What is the SMILES notation for 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine?
The canonical SMILES for 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine is Cc1cccc(/N=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine?
The InChIKey is AFNJXFXOVZEXLV-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H15Br2N3O5/c1-12-4-3-5-18(13(12)2)24-11-14-8-15(22)9-17(23)21(14)31-20-7-6-16(25(27)28)10-19(20)26(29)30/h3-11H,1-2H3/b24-11+.
What are the key properties of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine?
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine has a molecular weight of 549.18 g/mol, XLogP of 7.19, 6 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-(2,3-dimethylphenyl)methanimine is sourced from PubChem (CID 126221910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).