N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide

C18H13Br2N3O2 — CID 5127516

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H13Br2N3O2/c19-14-9-13(17(24)16(20)10-14)11-21-22-18(25)12-3-5-15(6-4-12)23-7-1-2-8-23/h1-11,24H,(H,22,25)
InChIKeyUCJJZEFZCDSNJW-UHFFFAOYSA-N
MW463.13 g/mol
LogP4.47
Rot. Bonds4

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide (PubChem CID 5127516) has the molecular formula C18H13Br2N3O2 and a molecular weight of 463.13 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide
PubChem CID5127516
Molecular FormulaC18H13Br2N3O2
Molecular Weight463.13 g/mol
Exact Mass460.94
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H13Br2N3O2/c19-14-9-13(17(24)16(20)10-14)11-21-22-18(25)12-3-5-15(6-4-12)23-7-1-2-8-23/h1-11,24H,(H,22,25)
InChIKeyUCJJZEFZCDSNJW-UHFFFAOYSA-N
XLogP4.47
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.13
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 135460589
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(2-phenylacetyl)amino]benzamide
CID 137062419
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
4-bromo-N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]benzamide
CID 172960317
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 2247557
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 137061149
2,4-dichloro-N-[4-[[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173692
copper;2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate
CID 24893930
2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;iron(2+)
CID 24893463
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethylbenzamide
CID 135934987
2-bromo-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-iodobenzamide
CID 137035120

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide (CID 5127516) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide is O=C(NN=Cc1cc(Br)cc(Br)c1O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The InChIKey is UCJJZEFZCDSNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2N3O2/c19-14-9-13(17(24)16(20)10-14)11-21-22-18(25)12-3-5-15(6-4-12)23-7-1-2-8-23/h1-11,24H,(H,22,25).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide has a molecular weight of 463.13 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 5127516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).