1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine

C20H13Br2ClN2O3 — CID 126052498

IUPAC1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H13Br2ClN2O3/c21-15-9-14(11-24-17-4-6-18(7-5-17)25(26)27)20(19(22)10-15)28-12-13-2-1-3-16(23)8-13/h1-11H,12H2/b24-11+
InChIKeyIHXSVUZPRBMHEN-BHGWPJFGSA-N
MW524.60 g/mol
LogP7.10
Rot. Bonds6

About 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine

1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine (PubChem CID 126052498) has the molecular formula C20H13Br2ClN2O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine
PubChem CID126052498
Molecular FormulaC20H13Br2ClN2O3
Molecular Weight524.60 g/mol
Exact Mass521.90
IUPAC Name1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H13Br2ClN2O3/c21-15-9-14(11-24-17-4-6-18(7-5-17)25(26)27)20(19(22)10-15)28-12-13-2-1-3-16(23)8-13/h1-11H,12H2/b24-11+
InChIKeyIHXSVUZPRBMHEN-BHGWPJFGSA-N
XLogP7.10
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205449
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126205106
1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126216053
N-(4-chlorophenyl)-1-(3,5-dibromo-2-ethoxyphenyl)methanimine
CID 581457
1-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126219842
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126219225
1-[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126215516
1-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126220469
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126219778
1-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208407
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126209921
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126223873

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine?
The IUPAC name of 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine (CID 126052498) is 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine.
What is the SMILES notation for 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine?
The canonical SMILES for 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine?
The InChIKey is IHXSVUZPRBMHEN-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H13Br2ClN2O3/c21-15-9-14(11-24-17-4-6-18(7-5-17)25(26)27)20(19(22)10-15)28-12-13-2-1-3-16(23)8-13/h1-11H,12H2/b24-11+.
What are the key properties of 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine?
1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine has a molecular weight of 524.60 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine is sourced from PubChem (CID 126052498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).