2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C11H8Cl3NO — CID 164678493

IUPAC2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESClC(Cl)(Cl)C1=NC2c3ccccc3CC2O1
InChIInChI=1S/C11H8Cl3NO/c12-11(13,14)10-15-9-7-4-2-1-3-6(7)5-8(9)16-10/h1-4,8-9H,5H2
InChIKeyYRGXRSMZWTYYCP-UHFFFAOYSA-N
MW276.55 g/mol
LogP3.45
Rot. Bonds

About 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 164678493) has the molecular formula C11H8Cl3NO and a molecular weight of 276.55 g/mol. Its IUPAC name is 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID164678493
Molecular FormulaC11H8Cl3NO
Molecular Weight276.55 g/mol
Exact Mass274.97
IUPAC Name2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESClC(Cl)(Cl)C1=NC2c3ccccc3CC2O1
InChIInChI=1S/C11H8Cl3NO/c12-11(13,14)10-15-9-7-4-2-1-3-6(7)5-8(9)16-10/h1-4,8-9H,5H2
InChIKeyYRGXRSMZWTYYCP-UHFFFAOYSA-N
XLogP3.45
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3aS,8bR)-2-[1,2-bis[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 53235750
(3aS,8bR)-2-bromo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 24767136
(3aR,8bS)-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 101449852
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 10949221
2-[2-(4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl)-1,3-bis(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 78165333
2-[1-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]cyclopropyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 134939542
(3aS,8bR)-2-[1-[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]cyclobutyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 146013168
(3aR,9bS)-2-[2-[(3aR,9bS)-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzoxazol-2-yl]propan-2-yl]-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzoxazole
CID 102065765
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 164887231
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 165044200
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 162639789
2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
CID 15782541

Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 164678493) is 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is ClC(Cl)(Cl)C1=NC2c3ccccc3CC2O1.
What is the InChIKey of 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is YRGXRSMZWTYYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3NO/c12-11(13,14)10-15-9-7-4-2-1-3-6(7)5-8(9)16-10/h1-4,8-9H,5H2.
What are the key properties of 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 276.55 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 164678493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).