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

C16H12ClNO — CID 10989315

IUPAC(3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
SMILESClc1ccc(C2=NO[C@H]3c4ccccc4C[C@@H]23)cc1
InChIInChI=1S/C16H12ClNO/c17-12-7-5-10(6-8-12)15-14-9-11-3-1-2-4-13(11)16(14)19-18-15/h1-8,14,16H,9H2/t14-,16-/m0/s1
InChIKeyNWBORYWRJABNHX-HOCLYGCPSA-N
MW269.73 g/mol
LogP3.99
Rot. Bonds1

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

(3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole (PubChem CID 10989315) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
PubChem CID10989315
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name(3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
SMILESClc1ccc(C2=NO[C@H]3c4ccccc4C[C@@H]23)cc1
InChIInChI=1S/C16H12ClNO/c17-12-7-5-10(6-8-12)15-14-9-11-3-1-2-4-13(11)16(14)19-18-15/h1-8,14,16H,9H2/t14-,16-/m0/s1
InChIKeyNWBORYWRJABNHX-HOCLYGCPSA-N
XLogP3.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 15418190
3-(2,4,6-trimethylphenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 71398410
3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole
CID 71398420
(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
CID 7056305
3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
CID 2753990
3-(4-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole
CID 53361341
(3aS,8bR)-3-(4-chlorophenyl)-1-phenyl-4,8b-dihydro-3aH-indeno[2,1-c]pyrazole
CID 7113051
(1R,3R)-3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-ol
CID 10706498
5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine
CID 66396124
(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 154808152
(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 99771203
2-(4-chlorophenyl)-4H-1,3-benzoxazine
CID 19099047

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole?
The IUPAC name of (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole (CID 10989315) is (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole.
What is the SMILES notation for (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole?
The canonical SMILES for (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole is Clc1ccc(C2=NO[C@H]3c4ccccc4C[C@@H]23)cc1.
What is the InChIKey of (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole?
The InChIKey is NWBORYWRJABNHX-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-12-7-5-10(6-8-12)15-14-9-11-3-1-2-4-13(11)16(14)19-18-15/h1-8,14,16H,9H2/t14-,16-/m0/s1.
What are the key properties of (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole?
(3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole has a molecular weight of 269.73 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole is sourced from PubChem (CID 10989315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).