1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone

C16H13Br2NO2 — CID 5186013

IUPAC1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone
SMILESCOc1c(Br)cc(Br)cc1/C=N/c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H13Br2NO2/c1-10(20)11-3-5-14(6-4-11)19-9-12-7-13(17)8-15(18)16(12)21-2/h3-9H,1-2H3/b19-9+
InChIKeyDJCKAYWGYQBUEV-DJKKODMXSA-N
MW411.09 g/mol
LogP5.17
Rot. Bonds4

About 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone

1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone (PubChem CID 5186013) has the molecular formula C16H13Br2NO2 and a molecular weight of 411.09 g/mol. Its IUPAC name is 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone
PubChem CID5186013
Molecular FormulaC16H13Br2NO2
Molecular Weight411.09 g/mol
Exact Mass408.93
IUPAC Name1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone
SMILESCOc1c(Br)cc(Br)cc1/C=N/c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H13Br2NO2/c1-10(20)11-3-5-14(6-4-11)19-9-12-7-13(17)8-15(18)16(12)21-2/h3-9H,1-2H3/b19-9+
InChIKeyDJCKAYWGYQBUEV-DJKKODMXSA-N
XLogP5.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.09
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-(3,5-dibromo-2-methoxyphenyl)methanimine
CID 126207516
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
4-bromo-2-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-methoxyphenol
CID 135619923
1-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208407
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126206268
4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenol
CID 1478235
[4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 1381574
N-(4-chlorophenyl)-1-(3,5-dibromo-2-ethoxyphenyl)methanimine
CID 581457
[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126216804
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone (CID 5186013) is 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone is COc1c(Br)cc(Br)cc1/C=N/c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone?
The InChIKey is DJCKAYWGYQBUEV-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13Br2NO2/c1-10(20)11-3-5-14(6-4-11)19-9-12-7-13(17)8-15(18)16(12)21-2/h3-9H,1-2H3/b19-9+.
What are the key properties of 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone?
1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone has a molecular weight of 411.09 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone is sourced from PubChem (CID 5186013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).