2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

C12H14Br2N2O — CID 13047080

IUPAC2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(CBr)nc2CBr)=N1
InChIInChI=1S/C12H14Br2N2O/c1-12(2)7-17-11(16-12)9-4-3-8(5-13)15-10(9)6-14/h3-4H,5-7H2,1-2H3
InChIKeyNEWVFKWRORWZGB-UHFFFAOYSA-N
MW362.07 g/mol
LogP3.43
Rot. Bonds3

About 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 13047080) has the molecular formula C12H14Br2N2O and a molecular weight of 362.07 g/mol. Its IUPAC name is 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID13047080
Molecular FormulaC12H14Br2N2O
Molecular Weight362.07 g/mol
Exact Mass359.95
IUPAC Name2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(CBr)nc2CBr)=N1
InChIInChI=1S/C12H14Br2N2O/c1-12(2)7-17-11(16-12)9-4-3-8(5-13)15-10(9)6-14/h3-4H,5-7H2,1-2H3
InChIKeyNEWVFKWRORWZGB-UHFFFAOYSA-N
XLogP3.43
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.07
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (CID 13047080) is 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(CBr)nc2CBr)=N1.
What is the InChIKey of 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is NEWVFKWRORWZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O/c1-12(2)7-17-11(16-12)9-4-3-8(5-13)15-10(9)6-14/h3-4H,5-7H2,1-2H3.
What are the key properties of 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 362.07 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 13047080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).