4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole

C9H13BrN2O2 — CID 118167944

IUPAC4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole
SMILESCC1(C)OC[C@H](Cn2cnc(Br)c2)O1
InChIInChI=1S/C9H13BrN2O2/c1-9(2)13-5-7(14-9)3-12-4-8(10)11-6-12/h4,6-7H,3,5H2,1-2H3/t7-/m0/s1
InChIKeyMLTOAGLAKRSARA-ZETCQYMHSA-N
MW261.12 g/mol
LogP1.80
Rot. Bonds2

About 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole

4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole (PubChem CID 118167944) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole.

Molecular Properties

Compound Name4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole
PubChem CID118167944
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole
SMILESCC1(C)OC[C@H](Cn2cnc(Br)c2)O1
InChIInChI=1S/C9H13BrN2O2/c1-9(2)13-5-7(14-9)3-12-4-8(10)11-6-12/h4,6-7H,3,5H2,1-2H3/t7-/m0/s1
InChIKeyMLTOAGLAKRSARA-ZETCQYMHSA-N
XLogP1.80
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole?
The IUPAC name of 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole (CID 118167944) is 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole.
What is the SMILES notation for 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole?
The canonical SMILES for 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole is CC1(C)OC[C@H](Cn2cnc(Br)c2)O1.
What is the InChIKey of 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole?
The InChIKey is MLTOAGLAKRSARA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-9(2)13-5-7(14-9)3-12-4-8(10)11-6-12/h4,6-7H,3,5H2,1-2H3/t7-/m0/s1.
What are the key properties of 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole?
4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole has a molecular weight of 261.12 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole is sourced from PubChem (CID 118167944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).