3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile

C11H11BrN2 — CID 171522178

IUPAC3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile
SMILESCN1CC(c2ccc(Br)cc2)C1C#N
InChIInChI=1S/C11H11BrN2/c1-14-7-10(11(14)6-13)8-2-4-9(12)5-3-8/h2-5,10-11H,7H2,1H3
InChIKeyBFXDZUCMNXOWDA-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.37
Rot. Bonds1

About 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile

3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile (PubChem CID 171522178) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile
PubChem CID171522178
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile
SMILESCN1CC(c2ccc(Br)cc2)C1C#N
InChIInChI=1S/C11H11BrN2/c1-14-7-10(11(14)6-13)8-2-4-9(12)5-3-8/h2-5,10-11H,7H2,1H3
InChIKeyBFXDZUCMNXOWDA-UHFFFAOYSA-N
XLogP2.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile?
The IUPAC name of 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile (CID 171522178) is 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile.
What is the SMILES notation for 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile?
The canonical SMILES for 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile is CN1CC(c2ccc(Br)cc2)C1C#N.
What is the InChIKey of 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile?
The InChIKey is BFXDZUCMNXOWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c1-14-7-10(11(14)6-13)8-2-4-9(12)5-3-8/h2-5,10-11H,7H2,1H3.
What are the key properties of 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile?
3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile has a molecular weight of 251.13 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile is sourced from PubChem (CID 171522178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).