5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile

C13H15BrN2O2 — CID 107389663

IUPAC5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile
SMILESCC1(C)OCC(CNc2ccc(Br)cc2C#N)O1
InChIInChI=1S/C13H15BrN2O2/c1-13(2)17-8-11(18-13)7-16-12-4-3-10(14)5-9(12)6-15/h3-5,11,16H,7-8H2,1-2H3
InChIKeyZGBBHZUBVCETQG-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.88
Rot. Bonds3

About 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile

5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile (PubChem CID 107389663) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile
PubChem CID107389663
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile
SMILESCC1(C)OCC(CNc2ccc(Br)cc2C#N)O1
InChIInChI=1S/C13H15BrN2O2/c1-13(2)17-8-11(18-13)7-16-12-4-3-10(14)5-9(12)6-15/h3-5,11,16H,7-8H2,1-2H3
InChIKeyZGBBHZUBVCETQG-UHFFFAOYSA-N
XLogP2.88
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile (CID 107389663) is 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile is CC1(C)OCC(CNc2ccc(Br)cc2C#N)O1.
What is the InChIKey of 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile?
The InChIKey is ZGBBHZUBVCETQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13(2)17-8-11(18-13)7-16-12-4-3-10(14)5-9(12)6-15/h3-5,11,16H,7-8H2,1-2H3.
What are the key properties of 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile?
5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile has a molecular weight of 311.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 107389663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).