2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid

C13H11BrN2O4 — CID 62250438

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(Br)c3c(c2)OCCCO3)[nH]1
InChIInChI=1S/C13H11BrN2O4/c14-8-4-7(12-15-6-9(16-12)13(17)18)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2,(H,15,16)(H,17,18)
InChIKeyMRAGFYBMHVHEJF-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.70
Rot. Bonds2

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 62250438) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
PubChem CID62250438
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(Br)c3c(c2)OCCCO3)[nH]1
InChIInChI=1S/C13H11BrN2O4/c14-8-4-7(12-15-6-9(16-12)13(17)18)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2,(H,15,16)(H,17,18)
InChIKeyMRAGFYBMHVHEJF-UHFFFAOYSA-N
XLogP2.70
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid (CID 62250438) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1cnc(-c2cc(Br)c3c(c2)OCCCO3)[nH]1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is MRAGFYBMHVHEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c14-8-4-7(12-15-6-9(16-12)13(17)18)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2,(H,15,16)(H,17,18).
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 339.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 62250438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).