6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile

C12H8BrFN2O — CID 51041427

IUPAC6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(Br)c(F)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C12H8BrFN2O/c1-5-7(4-15)10-11(9(14)8(5)13)17-12(16-10)6-2-3-6/h6H,2-3H2,1H3
InChIKeyVOWZHBQDXGPRFC-UHFFFAOYSA-N
MW295.11 g/mol
LogP3.79
Rot. Bonds1

About 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile

6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 51041427) has the molecular formula C12H8BrFN2O and a molecular weight of 295.11 g/mol. Its IUPAC name is 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID51041427
Molecular FormulaC12H8BrFN2O
Molecular Weight295.11 g/mol
Exact Mass293.98
IUPAC Name6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(Br)c(F)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C12H8BrFN2O/c1-5-7(4-15)10-11(9(14)8(5)13)17-12(16-10)6-2-3-6/h6H,2-3H2,1H3
InChIKeyVOWZHBQDXGPRFC-UHFFFAOYSA-N
XLogP3.79
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.11
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 51041427) is 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile is Cc1c(Br)c(F)c2oc(C3CC3)nc2c1C#N.
What is the InChIKey of 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is VOWZHBQDXGPRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O/c1-5-7(4-15)10-11(9(14)8(5)13)17-12(16-10)6-2-3-6/h6H,2-3H2,1H3.
What are the key properties of 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 295.11 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 51041427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).