2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole

C13H13NO — CID 12655157

IUPAC2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESc1ccc(-c2nc3c(o2)CCCC3)cc1
InChIInChI=1S/C13H13NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7H,4-5,8-9H2
InChIKeyJJEYVKGWCAFMFY-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.22
Rot. Bonds1

About 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole

2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 12655157) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID12655157
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESc1ccc(-c2nc3c(o2)CCCC3)cc1
InChIInChI=1S/C13H13NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7H,4-5,8-9H2
InChIKeyJJEYVKGWCAFMFY-UHFFFAOYSA-N
XLogP3.22
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 12655157) is 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole is c1ccc(-c2nc3c(o2)CCCC3)cc1.
What is the InChIKey of 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is JJEYVKGWCAFMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole?
2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 199.25 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 12655157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).