3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C13H14ClNO — CID 71449647

IUPAC3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESClc1ccccc1C1=NOC2CCCCC12
InChIInChI=1S/C13H14ClNO/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)16-15-13/h1,3,5,7,10,12H,2,4,6,8H2
InChIKeyJEXSORRCJOMKOT-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.63
Rot. Bonds1

About 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 71449647) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID71449647
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESClc1ccccc1C1=NOC2CCCCC12
InChIInChI=1S/C13H14ClNO/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)16-15-13/h1,3,5,7,10,12H,2,4,6,8H2
InChIKeyJEXSORRCJOMKOT-UHFFFAOYSA-N
XLogP3.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 71449647) is 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is Clc1ccccc1C1=NOC2CCCCC12.
What is the InChIKey of 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is JEXSORRCJOMKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)16-15-13/h1,3,5,7,10,12H,2,4,6,8H2.
What are the key properties of 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 235.71 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 71449647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).