3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile

C13H15BrN2O2 — CID 58079763

IUPAC3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile
SMILESCOC(OC)c1ccc(C2(C#N)CNC2)c(Br)c1
InChIInChI=1S/C13H15BrN2O2/c1-17-12(18-2)9-3-4-10(11(14)5-9)13(6-15)7-16-8-13/h3-5,12,16H,7-8H2,1-2H3
InChIKeyYEJKKVABXMJVLS-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.11
Rot. Bonds4

About 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile

3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile (PubChem CID 58079763) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile
PubChem CID58079763
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile
SMILESCOC(OC)c1ccc(C2(C#N)CNC2)c(Br)c1
InChIInChI=1S/C13H15BrN2O2/c1-17-12(18-2)9-3-4-10(11(14)5-9)13(6-15)7-16-8-13/h3-5,12,16H,7-8H2,1-2H3
InChIKeyYEJKKVABXMJVLS-UHFFFAOYSA-N
XLogP2.11
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile?
The IUPAC name of 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile (CID 58079763) is 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile?
The canonical SMILES for 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile is COC(OC)c1ccc(C2(C#N)CNC2)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile?
The InChIKey is YEJKKVABXMJVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-17-12(18-2)9-3-4-10(11(14)5-9)13(6-15)7-16-8-13/h3-5,12,16H,7-8H2,1-2H3.
What are the key properties of 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile?
3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile has a molecular weight of 311.18 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(dimethoxymethyl)phenyl]azetidine-3-carbonitrile is sourced from PubChem (CID 58079763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).