7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

C18H15BrN2O — CID 68585517

IUPAC7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCC(C)(C)c1nc2c(C#N)cc(-c3ccccc3)c(Br)c2o1
InChIInChI=1S/C18H15BrN2O/c1-18(2,3)17-21-15-12(10-20)9-13(14(19)16(15)22-17)11-7-5-4-6-8-11/h4-9H,1-3H3
InChIKeyOCWYJDQWYMEXGX-UHFFFAOYSA-N
MW355.24 g/mol
LogP5.43
Rot. Bonds1

About 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68585517) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68585517
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCC(C)(C)c1nc2c(C#N)cc(-c3ccccc3)c(Br)c2o1
InChIInChI=1S/C18H15BrN2O/c1-18(2,3)17-21-15-12(10-20)9-13(14(19)16(15)22-17)11-7-5-4-6-8-11/h4-9H,1-3H3
InChIKeyOCWYJDQWYMEXGX-UHFFFAOYSA-N
XLogP5.43
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.24
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 75969985
2-tert-butyl-4-phenyl-1,3-benzoxazole
CID 177085826
2-bromo-3-phenylbenzonitrile
CID 141263565
2-chloro-6-methyl-5-phenylpyridine-3-carbonitrile
CID 1476365
4-tert-butyl-3-phenylbenzonitrile
CID 90264086
3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile
CID 155131622
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-tert-butyl-4-phenylpyridine-3-carbonitrile
CID 3769407
4-bromo-5-methoxy-2-phenylbenzonitrile
CID 175277846
5,8-dibromo-3-phenylnaphthalene-2-carbonitrile
CID 102235921
4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
CID 164818799
7-bromo-4,6-dimethyl-2-phenyl-1,3-benzoxazole
CID 82234163
2-amino-4-(4-tert-butylphenyl)-6-phenylpyridine-3-carbonitrile
CID 3350002

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 68585517) is 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is CC(C)(C)c1nc2c(C#N)cc(-c3ccccc3)c(Br)c2o1.
What is the InChIKey of 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is OCWYJDQWYMEXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O/c1-18(2,3)17-21-15-12(10-20)9-13(14(19)16(15)22-17)11-7-5-4-6-8-11/h4-9H,1-3H3.
What are the key properties of 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 355.24 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-tert-butyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68585517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).