1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone

C15H16N2O2 — CID 139771129

IUPAC1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCc3noc(N)c3C2)cc1
InChIInChI=1S/C15H16N2O2/c1-9(18)10-2-4-11(5-3-10)12-6-7-14-13(8-12)15(16)19-17-14/h2-5,12H,6-8,16H2,1H3
InChIKeyPOTXWLQINUHELL-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.73
Rot. Bonds2

About 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone

1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone (PubChem CID 139771129) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone
PubChem CID139771129
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCc3noc(N)c3C2)cc1
InChIInChI=1S/C15H16N2O2/c1-9(18)10-2-4-11(5-3-10)12-6-7-14-13(8-12)15(16)19-17-14/h2-5,12H,6-8,16H2,1H3
InChIKeyPOTXWLQINUHELL-UHFFFAOYSA-N
XLogP2.73
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone (CID 139771129) is 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone is CC(=O)c1ccc(C2CCc3noc(N)c3C2)cc1.
What is the InChIKey of 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone?
The InChIKey is POTXWLQINUHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9(18)10-2-4-11(5-3-10)12-6-7-14-13(8-12)15(16)19-17-14/h2-5,12H,6-8,16H2,1H3.
What are the key properties of 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone?
1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone has a molecular weight of 256.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone is sourced from PubChem (CID 139771129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).