4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile

C12H7BrN2O2 — CID 116859092

IUPAC4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile
SMILESN#Cc1noc(-c2ccc3c(c2)CCO3)c1Br
InChIInChI=1S/C12H7BrN2O2/c13-11-9(6-14)15-17-12(11)8-1-2-10-7(5-8)3-4-16-10/h1-2,5H,3-4H2
InChIKeyCUFVREYGDWZQBO-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.91
Rot. Bonds1

About 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile

4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile (PubChem CID 116859092) has the molecular formula C12H7BrN2O2 and a molecular weight of 291.10 g/mol. Its IUPAC name is 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile
PubChem CID116859092
Molecular FormulaC12H7BrN2O2
Molecular Weight291.10 g/mol
Exact Mass289.97
IUPAC Name4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile
SMILESN#Cc1noc(-c2ccc3c(c2)CCO3)c1Br
InChIInChI=1S/C12H7BrN2O2/c13-11-9(6-14)15-17-12(11)8-1-2-10-7(5-8)3-4-16-10/h1-2,5H,3-4H2
InChIKeyCUFVREYGDWZQBO-UHFFFAOYSA-N
XLogP2.91
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 112571955
2-(2,3-dihydro-1-benzofuran-5-yl)-5-hydroxypyridine-4-carbonitrile
CID 116864630
4-amino-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
CID 116865157
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
CID 116865195
2-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1H-imidazole
CID 116884325
5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-amine
CID 66199605
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
CID 116886209
5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)-1,2-oxazole
CID 116861912
2-[[6-(2,3-dihydro-1-benzofuran-5-yl)pyridazin-3-yl]amino]acetonitrile
CID 116971877
2-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbenzimidazole-5-carbonitrile
CID 104712778
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile (CID 116859092) is 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile is N#Cc1noc(-c2ccc3c(c2)CCO3)c1Br.
What is the InChIKey of 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile?
The InChIKey is CUFVREYGDWZQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2/c13-11-9(6-14)15-17-12(11)8-1-2-10-7(5-8)3-4-16-10/h1-2,5H,3-4H2.
What are the key properties of 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile?
4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile has a molecular weight of 291.10 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116859092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).