6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile

C11H9BrFN3O — CID 68584978

IUPAC6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(Br)c(F)c2oc(N(C)C)nc2c1C#N
InChIInChI=1S/C11H9BrFN3O/c1-5-6(4-14)9-10(8(13)7(5)12)17-11(15-9)16(2)3/h1-3H3
InChIKeyXXCYHQDQUIYXNY-UHFFFAOYSA-N
MW298.12 g/mol
LogP2.98
Rot. Bonds1

About 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile

6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584978) has the molecular formula C11H9BrFN3O and a molecular weight of 298.12 g/mol. Its IUPAC name is 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584978
Molecular FormulaC11H9BrFN3O
Molecular Weight298.12 g/mol
Exact Mass296.99
IUPAC Name6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(Br)c(F)c2oc(N(C)C)nc2c1C#N
InChIInChI=1S/C11H9BrFN3O/c1-5-6(4-14)9-10(8(13)7(5)12)17-11(15-9)16(2)3/h1-3H3
InChIKeyXXCYHQDQUIYXNY-UHFFFAOYSA-N
XLogP2.98
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 68584978) is 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile is Cc1c(Br)c(F)c2oc(N(C)C)nc2c1C#N.
What is the InChIKey of 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is XXCYHQDQUIYXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O/c1-5-6(4-14)9-10(8(13)7(5)12)17-11(15-9)16(2)3/h1-3H3.
What are the key properties of 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 298.12 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(dimethylamino)-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).