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

C20H14ClN3O — CID 135478711

IUPAC2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1/C=N/Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C20H14ClN3O/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+
InChIKeyNCKMTMWOCZXEPQ-WSDLNYQXSA-N
MW347.81 g/mol
LogP5.19
Rot. Bonds3

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

2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol (PubChem CID 135478711) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol
PubChem CID135478711
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1/C=N/Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C20H14ClN3O/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+
InChIKeyNCKMTMWOCZXEPQ-WSDLNYQXSA-N
XLogP5.19
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.81
LogP ≤ 55.19
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-chlorophenol?
The IUPAC name of 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol (CID 135478711) is 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol is Oc1ccc(Cl)cc1/C=N/Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of 2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol?
The InChIKey is NCKMTMWOCZXEPQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H14ClN3O/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-chlorophenol?
2-[(E)-(acridin-9-ylhydrazinylidene)methyl]-4-chlorophenol has a molecular weight of 347.81 g/mol, XLogP of 5.19, 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-chlorophenol is sourced from PubChem (CID 135478711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).