5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide

C20H17Br2N3O2 — CID 126077273

IUPAC5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
SMILESCc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H17Br2N3O2/c1-12-9-14(13(2)25(12)17-6-3-15(21)4-7-17)11-23-24-20(27)18-10-16(22)5-8-19(18)26/h3-11,26H,1-2H3,(H,24,27)/b23-11+
InChIKeyNOIIDMJEWHXEQI-FOKLQQMPSA-N
MW491.18 g/mol
LogP5.09
Rot. Bonds4

About 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide

5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide (PubChem CID 126077273) has the molecular formula C20H17Br2N3O2 and a molecular weight of 491.18 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
PubChem CID126077273
Molecular FormulaC20H17Br2N3O2
Molecular Weight491.18 g/mol
Exact Mass488.97
IUPAC Name5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
SMILESCc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H17Br2N3O2/c1-12-9-14(13(2)25(12)17-6-3-15(21)4-7-17)11-23-24-20(27)18-10-16(22)5-8-19(18)26/h3-11,26H,1-2H3,(H,24,27)/b23-11+
InChIKeyNOIIDMJEWHXEQI-FOKLQQMPSA-N
XLogP5.09
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 21370795
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
CID 94836482
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
5-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 1282664
5-bromo-2-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 867247
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide (CID 126077273) is 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide is Cc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is NOIIDMJEWHXEQI-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H17Br2N3O2/c1-12-9-14(13(2)25(12)17-6-3-15(21)4-7-17)11-23-24-20(27)18-10-16(22)5-8-19(18)26/h3-11,26H,1-2H3,(H,24,27)/b23-11+.
What are the key properties of 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 491.18 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 126077273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).