2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile

C14H15N3O2 — CID 177239053

IUPAC2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
SMILESN#CC[C@H]1NCc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C14H15N3O2/c15-5-4-13-12-3-2-11(8-10(12)9-16-13)17-6-1-7-19-14(17)18/h2-3,8,13,16H,1,4,6-7,9H2/t13-/m1/s1
InChIKeyMZMDGRCITIHHLD-CYBMUJFWSA-N
MW257.29 g/mol
LogP2.09
Rot. Bonds2

About 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile

2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile (PubChem CID 177239053) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
PubChem CID177239053
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
SMILESN#CC[C@H]1NCc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C14H15N3O2/c15-5-4-13-12-3-2-11(8-10(12)9-16-13)17-6-1-7-19-14(17)18/h2-3,8,13,16H,1,4,6-7,9H2/t13-/m1/s1
InChIKeyMZMDGRCITIHHLD-CYBMUJFWSA-N
XLogP2.09
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The IUPAC name of 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile (CID 177239053) is 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile is N#CC[C@H]1NCc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The InChIKey is MZMDGRCITIHHLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-5-4-13-12-3-2-11(8-10(12)9-16-13)17-6-1-7-19-14(17)18/h2-3,8,13,16H,1,4,6-7,9H2/t13-/m1/s1.
What are the key properties of 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5-(2-oxo-1,3-oxazinan-3-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile is sourced from PubChem (CID 177239053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).