4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile

C16H19BrN2O — CID 107797663

IUPAC4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile
SMILESCC1(C)C(Nc2cc(Br)ccc2C#N)C2CCCOC21
InChIInChI=1S/C16H19BrN2O/c1-16(2)14(12-4-3-7-20-15(12)16)19-13-8-11(17)6-5-10(13)9-18/h5-6,8,12,14-15,19H,3-4,7H2,1-2H3
InChIKeyAADZXZRSNWGUKO-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.94
Rot. Bonds2

About 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile

4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile (PubChem CID 107797663) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile
PubChem CID107797663
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile
SMILESCC1(C)C(Nc2cc(Br)ccc2C#N)C2CCCOC21
InChIInChI=1S/C16H19BrN2O/c1-16(2)14(12-4-3-7-20-15(12)16)19-13-8-11(17)6-5-10(13)9-18/h5-6,8,12,14-15,19H,3-4,7H2,1-2H3
InChIKeyAADZXZRSNWGUKO-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile 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 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile (CID 107797663) is 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile is CC1(C)C(Nc2cc(Br)ccc2C#N)C2CCCOC21.
What is the InChIKey of 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile?
The InChIKey is AADZXZRSNWGUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-16(2)14(12-4-3-7-20-15(12)16)19-13-8-11(17)6-5-10(13)9-18/h5-6,8,12,14-15,19H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile?
4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile has a molecular weight of 335.25 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile is sourced from PubChem (CID 107797663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).