4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole

C9H13BrN2O — CID 153493525

IUPAC4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole
SMILESCc1[nH]c(C2CCOCC2)nc1Br
InChIInChI=1S/C9H13BrN2O/c1-6-8(10)12-9(11-6)7-2-4-13-5-3-7/h7H,2-5H2,1H3,(H,11,12)
InChIKeyXTRYFCBUEQCVNF-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.37
Rot. Bonds1

About 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole

4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole (PubChem CID 153493525) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole.

Molecular Properties

Compound Name4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole
PubChem CID153493525
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole
SMILESCc1[nH]c(C2CCOCC2)nc1Br
InChIInChI=1S/C9H13BrN2O/c1-6-8(10)12-9(11-6)7-2-4-13-5-3-7/h7H,2-5H2,1H3,(H,11,12)
InChIKeyXTRYFCBUEQCVNF-UHFFFAOYSA-N
XLogP2.37
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole?
The IUPAC name of 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole (CID 153493525) is 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole.
What is the SMILES notation for 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole?
The canonical SMILES for 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole is Cc1[nH]c(C2CCOCC2)nc1Br.
What is the InChIKey of 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole?
The InChIKey is XTRYFCBUEQCVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-6-8(10)12-9(11-6)7-2-4-13-5-3-7/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole?
4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole has a molecular weight of 245.12 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2-(oxan-4-yl)-1H-imidazole is sourced from PubChem (CID 153493525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).