5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole

C15H15NO — CID 14929766

IUPAC5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole
SMILESCC1=C(C)Cc2c(-c3ccccc3)noc2C1
InChIInChI=1S/C15H15NO/c1-10-8-13-14(9-11(10)2)17-16-15(13)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeyPETCAQKDNCITDI-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.78
Rot. Bonds1

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

5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole (PubChem CID 14929766) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole.

Molecular Properties

Compound Name5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole
PubChem CID14929766
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole
SMILESCC1=C(C)Cc2c(-c3ccccc3)noc2C1
InChIInChI=1S/C15H15NO/c1-10-8-13-14(9-11(10)2)17-16-15(13)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeyPETCAQKDNCITDI-UHFFFAOYSA-N
XLogP3.78
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole?
The IUPAC name of 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole (CID 14929766) is 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole.
What is the SMILES notation for 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole?
The canonical SMILES for 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole is CC1=C(C)Cc2c(-c3ccccc3)noc2C1.
What is the InChIKey of 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole?
The InChIKey is PETCAQKDNCITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-10-8-13-14(9-11(10)2)17-16-15(13)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole?
5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole has a molecular weight of 225.29 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole is sourced from PubChem (CID 14929766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).