(5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile

C11H8N2O2 — CID 637132

IUPAC(5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#C[C@H]1CC(C(=O)c2ccccc2)=NO1
InChIInChI=1S/C11H8N2O2/c12-7-9-6-10(13-15-9)11(14)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-/m1/s1
InChIKeyHUXTVXVAACKYTN-SECBINFHSA-N
MW200.20 g/mol
LogP1.54
Rot. Bonds2

About (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile

(5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile (PubChem CID 637132) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name(5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
PubChem CID637132
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name(5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#C[C@H]1CC(C(=O)c2ccccc2)=NO1
InChIInChI=1S/C11H8N2O2/c12-7-9-6-10(13-15-9)11(14)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-/m1/s1
InChIKeyHUXTVXVAACKYTN-SECBINFHSA-N
XLogP1.54
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The IUPAC name of (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile (CID 637132) is (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The canonical SMILES for (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile is N#C[C@H]1CC(C(=O)c2ccccc2)=NO1.
What is the InChIKey of (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The InChIKey is HUXTVXVAACKYTN-SECBINFHSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-7-9-6-10(13-15-9)11(14)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-/m1/s1.
What are the key properties of (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile?
(5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 637132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).