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

C20H13Br2N3O5 — CID 126209921

IUPAC1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H13Br2N3O5/c1-12-2-4-15(5-3-12)23-11-13-8-14(21)9-17(22)20(13)30-19-7-6-16(24(26)27)10-18(19)25(28)29/h2-11H,1H3/b23-11+
InChIKeyXIWTUCIBKXFRGW-FOKLQQMPSA-N
MW535.15 g/mol
LogP6.88
Rot. Bonds6

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

1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine (PubChem CID 126209921) has the molecular formula C20H13Br2N3O5 and a molecular weight of 535.15 g/mol. Its IUPAC name is 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
PubChem CID126209921
Molecular FormulaC20H13Br2N3O5
Molecular Weight535.15 g/mol
Exact Mass532.92
IUPAC Name1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H13Br2N3O5/c1-12-2-4-15(5-3-12)23-11-13-8-14(21)9-17(22)20(13)30-19-7-6-16(24(26)27)10-18(19)25(28)29/h2-11H,1H3/b23-11+
InChIKeyXIWTUCIBKXFRGW-FOKLQQMPSA-N
XLogP6.88
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.15
LogP ≤ 56.88
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-ethylphenyl)methanimine
CID 126219225
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126221910
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
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
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525
5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126090410

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
The IUPAC name of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine (CID 126209921) is 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine.
What is the SMILES notation for 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
The canonical SMILES for 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine is Cc1ccc(/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-methylphenyl)methanimine?
The InChIKey is XIWTUCIBKXFRGW-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H13Br2N3O5/c1-12-2-4-15(5-3-12)23-11-13-8-14(21)9-17(22)20(13)30-19-7-6-16(24(26)27)10-18(19)25(28)29/h2-11H,1H3/b23-11+.
What are the key properties of 1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine has a molecular weight of 535.15 g/mol, XLogP of 6.88, 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-(4-methylphenyl)methanimine is sourced from PubChem (CID 126209921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).