3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole

C14H16ClNO — CID 2753990

IUPAC3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESClc1ccc(C2=NOC3CCCCCC23)cc1
InChIInChI=1S/C14H16ClNO/c15-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(12)17-16-14/h6-9,12-13H,1-5H2
InChIKeyDVZFAPMNLBLVRC-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.02
Rot. Bonds1

About 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole

3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (PubChem CID 2753990) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
PubChem CID2753990
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESClc1ccc(C2=NOC3CCCCCC23)cc1
InChIInChI=1S/C14H16ClNO/c15-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(12)17-16-14/h6-9,12-13H,1-5H2
InChIKeyDVZFAPMNLBLVRC-UHFFFAOYSA-N
XLogP4.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
CID 7056305
3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 91730201
4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 12999867
(3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27851286
(3aS,8bR)-3-(4-chlorophenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 10989315
(3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid
CID 68972175
(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 154808152
tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 68971123
3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole
CID 117274728
(1R,2S,6R,8S)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
CID 124770978
methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate
CID 19899074
(3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid
CID 7160875

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The IUPAC name of 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (CID 2753990) is 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is Clc1ccc(C2=NOC3CCCCCC23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The InChIKey is DVZFAPMNLBLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(12)17-16-14/h6-9,12-13H,1-5H2.
What are the key properties of 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole has a molecular weight of 249.74 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is sourced from PubChem (CID 2753990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).