2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile

C12H10N2O — CID 15782541

IUPAC2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
SMILESN#CCC1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C12H10N2O/c13-6-5-11-14-12-9-4-2-1-3-8(9)7-10(12)15-11/h1-4,10,12H,5,7H2/t10-,12+/m1/s1
InChIKeySNDALGAJBATMDL-PWSUYJOCSA-N
MW198.22 g/mol
LogP1.99
Rot. Bonds1

About 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile

2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile (PubChem CID 15782541) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
PubChem CID15782541
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
SMILESN#CCC1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C12H10N2O/c13-6-5-11-14-12-9-4-2-1-3-8(9)7-10(12)15-11/h1-4,10,12H,5,7H2/t10-,12+/m1/s1
InChIKeySNDALGAJBATMDL-PWSUYJOCSA-N
XLogP1.99
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile?
The IUPAC name of 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile (CID 15782541) is 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile?
The canonical SMILES for 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile is N#CCC1=N[C@H]2c3ccccc3C[C@H]2O1.
What is the InChIKey of 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile?
The InChIKey is SNDALGAJBATMDL-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H10N2O/c13-6-5-11-14-12-9-4-2-1-3-8(9)7-10(12)15-11/h1-4,10,12H,5,7H2/t10-,12+/m1/s1.
What are the key properties of 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile?
2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile has a molecular weight of 198.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile is sourced from PubChem (CID 15782541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).