3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one

C13H13NO2 — CID 12708120

IUPAC3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
SMILESO=C1CCCC2ON=C(c3ccccc3)C12
InChIInChI=1S/C13H13NO2/c15-10-7-4-8-11-12(10)13(14-16-11)9-5-2-1-3-6-9/h1-3,5-6,11-12H,4,7-8H2
InChIKeyHINXZVXZYSVYEY-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.16
Rot. Bonds1

About 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one

3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one (PubChem CID 12708120) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
PubChem CID12708120
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
SMILESO=C1CCCC2ON=C(c3ccccc3)C12
InChIInChI=1S/C13H13NO2/c15-10-7-4-8-11-12(10)13(14-16-11)9-5-2-1-3-6-9/h1-3,5-6,11-12H,4,7-8H2
InChIKeyHINXZVXZYSVYEY-UHFFFAOYSA-N
XLogP2.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Zenuzolac
CID 10798271
cis-3-Phenyl-4,5-tetramethyleneisoxazoline
CID 12999871
3-Phenyl-5-phenacyl-2-isoxazoline
CID 11842091
Ethyl 5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 14921232
3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl(phenyl)methanone
CID 85954010
1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one
CID 12708131
5-Formyl-3-phenylisoxazoline
CID 15122216
2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 67023432
5-Methyl-3-phenyl-4,5-dihydroisoxazole-4-carboxylic acid
CID 69668242
3-Phenyl-1-oxa-2-azaspiro[4.5]dec-2-en-4-one
CID 828243
4-[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]butanal
CID 18753377
1-[3-(2,4-Difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one
CID 157192928

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The IUPAC name of 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one (CID 12708120) is 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The canonical SMILES for 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one is O=C1CCCC2ON=C(c3ccccc3)C12.
What is the InChIKey of 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The InChIKey is HINXZVXZYSVYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-10-7-4-8-11-12(10)13(14-16-11)9-5-2-1-3-6-9/h1-3,5-6,11-12H,4,7-8H2.
What are the key properties of 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one has a molecular weight of 215.25 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one is sourced from PubChem (CID 12708120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).