3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine

C12H14BrN — CID 163263081

IUPAC3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine
SMILESCc1cc(C=C2CNC2)c(C)cc1Br
InChIInChI=1S/C12H14BrN/c1-8-4-12(13)9(2)3-11(8)5-10-6-14-7-10/h3-5,14H,6-7H2,1-2H3
InChIKeyUYTFCHDSSZKNNL-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.05
Rot. Bonds1

About 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine

3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine (PubChem CID 163263081) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine
PubChem CID163263081
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine
SMILESCc1cc(C=C2CNC2)c(C)cc1Br
InChIInChI=1S/C12H14BrN/c1-8-4-12(13)9(2)3-11(8)5-10-6-14-7-10/h3-5,14H,6-7H2,1-2H3
InChIKeyUYTFCHDSSZKNNL-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine?
The IUPAC name of 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine (CID 163263081) is 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine.
What is the SMILES notation for 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine?
The canonical SMILES for 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine is Cc1cc(C=C2CNC2)c(C)cc1Br.
What is the InChIKey of 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine?
The InChIKey is UYTFCHDSSZKNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-8-4-12(13)9(2)3-11(8)5-10-6-14-7-10/h3-5,14H,6-7H2,1-2H3.
What are the key properties of 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine?
3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine has a molecular weight of 252.15 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine is sourced from PubChem (CID 163263081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).