3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile

C13H15BrN2O2 — CID 114143673

IUPAC3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile
SMILESCC1OCCC1(O)CNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C13H15BrN2O2/c1-9-13(17,2-3-18-9)8-16-12-5-10(7-15)4-11(14)6-12/h4-6,9,16-17H,2-3,8H2,1H3
InChIKeyUXXXIZFDWJKEJY-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.27
Rot. Bonds3

About 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile

3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile (PubChem CID 114143673) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile
PubChem CID114143673
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile
SMILESCC1OCCC1(O)CNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C13H15BrN2O2/c1-9-13(17,2-3-18-9)8-16-12-5-10(7-15)4-11(14)6-12/h4-6,9,16-17H,2-3,8H2,1H3
InChIKeyUXXXIZFDWJKEJY-UHFFFAOYSA-N
XLogP2.27
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile (CID 114143673) is 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile is CC1OCCC1(O)CNc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile?
The InChIKey is UXXXIZFDWJKEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9-13(17,2-3-18-9)8-16-12-5-10(7-15)4-11(14)6-12/h4-6,9,16-17H,2-3,8H2,1H3.
What are the key properties of 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile?
3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile has a molecular weight of 311.18 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 114143673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).