3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile

C17H15BrN2O — CID 118524873

IUPAC3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile
SMILESN#CN1CC(OC(c2ccccc2)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H15BrN2O/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)21-16-10-20(11-16)12-19/h1-9,16-17H,10-11H2
InChIKeyFXHHWHYVDAKICT-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.72
Rot. Bonds4

About 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile

3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile (PubChem CID 118524873) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile
PubChem CID118524873
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile
SMILESN#CN1CC(OC(c2ccccc2)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H15BrN2O/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)21-16-10-20(11-16)12-19/h1-9,16-17H,10-11H2
InChIKeyFXHHWHYVDAKICT-UHFFFAOYSA-N
XLogP3.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile?
The IUPAC name of 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile (CID 118524873) is 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile.
What is the SMILES notation for 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile?
The canonical SMILES for 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile is N#CN1CC(OC(c2ccccc2)c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile?
The InChIKey is FXHHWHYVDAKICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)21-16-10-20(11-16)12-19/h1-9,16-17H,10-11H2.
What are the key properties of 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile?
3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile has a molecular weight of 343.22 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-phenylmethoxy]azetidine-1-carbonitrile is sourced from PubChem (CID 118524873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).