2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine

C22H14BrN3O4 — CID 44607491

IUPAC2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine
SMILESBrc1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)[nH]2)nc1
InChIInChI=1S/C22H14BrN3O4/c23-14-3-4-15(24-9-14)22-25-20(12-1-5-16-18(7-12)29-10-27-16)21(26-22)13-2-6-17-19(8-13)30-11-28-17/h1-9H,10-11H2,(H,25,26)
InChIKeyZMHIBGKKGPJCSA-UHFFFAOYSA-N
MW464.28 g/mol
LogP5.03
Rot. Bonds3

About 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine

2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine (PubChem CID 44607491) has the molecular formula C22H14BrN3O4 and a molecular weight of 464.28 g/mol. Its IUPAC name is 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine.

Molecular Properties

Compound Name2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine
PubChem CID44607491
Molecular FormulaC22H14BrN3O4
Molecular Weight464.28 g/mol
Exact Mass463.02
IUPAC Name2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine
SMILESBrc1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)[nH]2)nc1
InChIInChI=1S/C22H14BrN3O4/c23-14-3-4-15(24-9-14)22-25-20(12-1-5-16-18(7-12)29-10-27-16)21(26-22)13-2-6-17-19(8-13)30-11-28-17/h1-9H,10-11H2,(H,25,26)
InChIKeyZMHIBGKKGPJCSA-UHFFFAOYSA-N
XLogP5.03
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 118251196
3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridine
CID 137038963
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049
2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine
CID 123308739
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673
2-(1,3-benzodioxol-5-yl)-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795462
4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-6-(4-chlorophenyl)pyridine
CID 102071898
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine?
The IUPAC name of 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine (CID 44607491) is 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine.
What is the SMILES notation for 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine?
The canonical SMILES for 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine is Brc1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)[nH]2)nc1.
What is the InChIKey of 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine?
The InChIKey is ZMHIBGKKGPJCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O4/c23-14-3-4-15(24-9-14)22-25-20(12-1-5-16-18(7-12)29-10-27-16)21(26-22)13-2-6-17-19(8-13)30-11-28-17/h1-9H,10-11H2,(H,25,26).
What are the key properties of 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine?
2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine has a molecular weight of 464.28 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine is sourced from PubChem (CID 44607491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).