2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol

C20H14BrN3O3 — CID 170650888

IUPAC2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol
SMILESOc1ccc(/N=N/c2cccc(Br)c2)cc1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14BrN3O3/c21-14-2-1-3-16(9-14)23-24-17-4-6-18(25)13(8-17)11-22-15-5-7-19-20(10-15)27-12-26-19/h1-11,25H,12H2/b22-11+,24-23+
InChIKeyAWWOQBWLGHZRQL-YRDALPOASA-N
MW424.25 g/mol
LogP6.05
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol

2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol (PubChem CID 170650888) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol
PubChem CID170650888
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol
SMILESOc1ccc(/N=N/c2cccc(Br)c2)cc1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14BrN3O3/c21-14-2-1-3-16(9-14)23-24-17-4-6-18(25)13(8-17)11-22-15-5-7-19-20(10-15)27-12-26-19/h1-11,25H,12H2/b22-11+,24-23+
InChIKeyAWWOQBWLGHZRQL-YRDALPOASA-N
XLogP6.05
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3892840
2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol
CID 2848184
10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol
CID 135419334
3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile
CID 721960
2,4-dibromo-6-[(3-bromophenyl)iminomethyl]phenol
CID 1286585
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol
CID 135936264
4-bromo-2-[(3-ethylphenyl)iminomethyl]phenol
CID 135657383
2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol
CID 2352957
4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135504179
4-bromo-2-[(4-sulfanylphenyl)iminomethyl]phenol
CID 135692449
4-bromo-2-[(4-fluorophenyl)iminomethyl]phenol
CID 707393
N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135897013

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol?
The IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol (CID 170650888) is 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol is Oc1ccc(/N=N/c2cccc(Br)c2)cc1/C=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol?
The InChIKey is AWWOQBWLGHZRQL-YRDALPOASA-N. The full InChI is InChI=1S/C20H14BrN3O3/c21-14-2-1-3-16(9-14)23-24-17-4-6-18(25)13(8-17)11-22-15-5-7-19-20(10-15)27-12-26-19/h1-11,25H,12H2/b22-11+,24-23+.
What are the key properties of 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol?
2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol has a molecular weight of 424.25 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol is sourced from PubChem (CID 170650888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).