5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile

C23H24BrN3O2 — CID 159580913

IUPAC5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile
SMILESCC(C)Cc1noc2ccc(Br)cc12.CC(C)Cc1noc2ccc(C#N)cc12
InChIInChI=1S/C12H12N2O.C11H12BrNO/c1-8(2)5-11-10-6-9(7-13)3-4-12(10)15-14-11;1-7(2)5-10-9-6-8(12)3-4-11(9)14-13-10/h3-4,6,8H,5H2,1-2H3;3-4,6-7H,5H2,1-2H3
InChIKeyMIZRFKUNTXJCDQ-UHFFFAOYSA-N
MW454.37 g/mol
LogP6.69
Rot. Bonds4

About 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile

5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile (PubChem CID 159580913) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile
PubChem CID159580913
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile
SMILESCC(C)Cc1noc2ccc(Br)cc12.CC(C)Cc1noc2ccc(C#N)cc12
InChIInChI=1S/C12H12N2O.C11H12BrNO/c1-8(2)5-11-10-6-9(7-13)3-4-12(10)15-14-11;1-7(2)5-10-9-6-8(12)3-4-11(9)14-13-10/h3-4,6,8H,5H2,1-2H3;3-4,6-7H,5H2,1-2H3
InChIKeyMIZRFKUNTXJCDQ-UHFFFAOYSA-N
XLogP6.69
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene
CID 157479875
6-bromo-3-ethyl-1,2-benzoxazole
CID 105483617
7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran
CID 160842363
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 113233905
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
2-(2-methylpropyl)benzene-1,4-dicarbonitrile
CID 86195160
4-(2-methylpropylamino)quinazoline-6-carbonitrile
CID 56942486
7-bromophenanthrene-2-carbonitrile
CID 129104826
4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653
N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine
CID 134190163

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile?
The IUPAC name of 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile (CID 159580913) is 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile.
What is the SMILES notation for 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile?
The canonical SMILES for 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile is CC(C)Cc1noc2ccc(Br)cc12.CC(C)Cc1noc2ccc(C#N)cc12.
What is the InChIKey of 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile?
The InChIKey is MIZRFKUNTXJCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O.C11H12BrNO/c1-8(2)5-11-10-6-9(7-13)3-4-12(10)15-14-11;1-7(2)5-10-9-6-8(12)3-4-11(9)14-13-10/h3-4,6,8H,5H2,1-2H3;3-4,6-7H,5H2,1-2H3.
What are the key properties of 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile?
5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile has a molecular weight of 454.37 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylpropyl)-1,2-benzoxazole;3-(2-methylpropyl)-1,2-benzoxazole-5-carbonitrile is sourced from PubChem (CID 159580913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).