3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile

C11H9BrN4O — CID 107789978

IUPAC3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
SMILESCc1nonc1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C11H9BrN4O/c1-7-11(16-17-15-7)6-14-10-3-2-8(5-13)4-9(10)12/h2-4,14H,6H2,1H3
InChIKeyLYGZXAGUFUTFSE-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.62
Rot. Bonds3

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

3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile (PubChem CID 107789978) has the molecular formula C11H9BrN4O and a molecular weight of 293.12 g/mol. Its IUPAC name is 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
PubChem CID107789978
Molecular FormulaC11H9BrN4O
Molecular Weight293.12 g/mol
Exact Mass292.00
IUPAC Name3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
SMILESCc1nonc1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C11H9BrN4O/c1-7-11(16-17-15-7)6-14-10-3-2-8(5-13)4-9(10)12/h2-4,14H,6H2,1H3
InChIKeyLYGZXAGUFUTFSE-UHFFFAOYSA-N
XLogP2.62
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114003414
4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114002509
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901
3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
CID 62473676
3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107789467
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-(propylamino)benzonitrile
CID 43722910

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile (CID 107789978) is 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile is Cc1nonc1CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile?
The InChIKey is LYGZXAGUFUTFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O/c1-7-11(16-17-15-7)6-14-10-3-2-8(5-13)4-9(10)12/h2-4,14H,6H2,1H3.
What are the key properties of 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile?
3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile has a molecular weight of 293.12 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 107789978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).