2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol

C20H14BrN3O — CID 135580652

IUPAC2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C20H14BrN3O/c21-14-9-10-19(25)13(11-14)12-22-24-20-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)20/h1-12,25H,(H,23,24)/b22-12+
InChIKeyKMTIUJKVSBVZEG-WSDLNYQXSA-N
MW392.26 g/mol
LogP5.30
Rot. Bonds3

About 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol

2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol (PubChem CID 135580652) has the molecular formula C20H14BrN3O and a molecular weight of 392.26 g/mol. Its IUPAC name is 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol
PubChem CID135580652
Molecular FormulaC20H14BrN3O
Molecular Weight392.26 g/mol
Exact Mass391.03
IUPAC Name2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C20H14BrN3O/c21-14-9-10-19(25)13(11-14)12-22-24-20-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)20/h1-12,25H,(H,23,24)/b22-12+
InChIKeyKMTIUJKVSBVZEG-WSDLNYQXSA-N
XLogP5.30
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol?
The IUPAC name of 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol (CID 135580652) is 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol?
The canonical SMILES for 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol is Oc1ccc(Br)cc1/C=N/Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol?
The InChIKey is KMTIUJKVSBVZEG-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H14BrN3O/c21-14-9-10-19(25)13(11-14)12-22-24-20-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)20/h1-12,25H,(H,23,24)/b22-12+.
What are the key properties of 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol?
2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol has a molecular weight of 392.26 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol is sourced from PubChem (CID 135580652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).