3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile

C13H15BrN2O — CID 102817409

IUPAC3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile
SMILESCC1(Nc2cc(Br)cc(C#N)c2)CCOCC1
InChIInChI=1S/C13H15BrN2O/c1-13(2-4-17-5-3-13)16-12-7-10(9-15)6-11(14)8-12/h6-8,16H,2-5H2,1H3
InChIKeyFCZVKJCSXFXNIJ-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.30
Rot. Bonds2

About 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile

3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile (PubChem CID 102817409) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile
PubChem CID102817409
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile
SMILESCC1(Nc2cc(Br)cc(C#N)c2)CCOCC1
InChIInChI=1S/C13H15BrN2O/c1-13(2-4-17-5-3-13)16-12-7-10(9-15)6-11(14)8-12/h6-8,16H,2-5H2,1H3
InChIKeyFCZVKJCSXFXNIJ-UHFFFAOYSA-N
XLogP3.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile (CID 102817409) is 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile is CC1(Nc2cc(Br)cc(C#N)c2)CCOCC1.
What is the InChIKey of 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile?
The InChIKey is FCZVKJCSXFXNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-13(2-4-17-5-3-13)16-12-7-10(9-15)6-11(14)8-12/h6-8,16H,2-5H2,1H3.
What are the key properties of 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile?
3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile is sourced from PubChem (CID 102817409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).