2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol

C15H12BrNO3 — CID 135936264

IUPAC2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO3/c16-12-2-3-13(18)11(6-12)8-17-7-10-1-4-14-15(5-10)20-9-19-14/h1-6,8,18H,7,9H2/b17-8+
InChIKeyPKAOXGODNSUSDK-CAOOACKPSA-N
MW334.17 g/mol
LogP3.50
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol

2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol (PubChem CID 135936264) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol
PubChem CID135936264
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO3/c16-12-2-3-13(18)11(6-12)8-17-7-10-1-4-14-15(5-10)20-9-19-14/h1-6,8,18H,7,9H2/b17-8+
InChIKeyPKAOXGODNSUSDK-CAOOACKPSA-N
XLogP3.50
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol
CID 4857610
2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol
CID 170650888
4-bromo-2-[(4-propoxyphenyl)methyliminomethyl]phenol
CID 135629562
2-[(2-aminophenyl)methyliminomethyl]-4-bromophenol
CID 139195391
4-bromo-2-[(2,4-difluorophenyl)methyliminomethyl]phenol
CID 135657334
2-(1,3-benzodioxol-5-yl)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135627870
2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 1280165
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromo-2-hydroxybenzamide
CID 6062036

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol (CID 135936264) is 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol is Oc1ccc(Br)cc1/C=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol?
The InChIKey is PKAOXGODNSUSDK-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-12-2-3-13(18)11(6-12)8-17-7-10-1-4-14-15(5-10)20-9-19-14/h1-6,8,18H,7,9H2/b17-8+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol?
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol has a molecular weight of 334.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol is sourced from PubChem (CID 135936264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).