4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile

C16H15BrN2O — CID 116859018

IUPAC4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile
SMILESN#Cc1noc(-c2ccc(C3CCCCC3)cc2)c1Br
InChIInChI=1S/C16H15BrN2O/c17-15-14(10-18)19-20-16(15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyFAULQZNYSOONTM-UHFFFAOYSA-N
MW331.21 g/mol
LogP5.02
Rot. Bonds2

About 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile

4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile (PubChem CID 116859018) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile
PubChem CID116859018
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile
SMILESN#Cc1noc(-c2ccc(C3CCCCC3)cc2)c1Br
InChIInChI=1S/C16H15BrN2O/c17-15-14(10-18)19-20-16(15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyFAULQZNYSOONTM-UHFFFAOYSA-N
XLogP5.02
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.21
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile (CID 116859018) is 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile is N#Cc1noc(-c2ccc(C3CCCCC3)cc2)c1Br.
What is the InChIKey of 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile?
The InChIKey is FAULQZNYSOONTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-15-14(10-18)19-20-16(15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5H2.
What are the key properties of 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile?
4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile has a molecular weight of 331.21 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116859018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).