2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone

C15H16N2O2 — CID 10515235

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone
SMILES[H]/N=c1\oc2c(n1CC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C15H16N2O2/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2/b16-15-
InChIKeyVUHPVOQOOXALBT-NXVVXOECSA-N
MW256.31 g/mol
LogP2.32
Rot. Bonds3

About 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone (PubChem CID 10515235) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone
PubChem CID10515235
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone
SMILES[H]/N=c1\oc2c(n1CC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C15H16N2O2/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2/b16-15-
InChIKeyVUHPVOQOOXALBT-NXVVXOECSA-N
XLogP2.32
TPSA58.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone (CID 10515235) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone is [H]/N=c1\oc2c(n1CC(=O)c1ccccc1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone?
The InChIKey is VUHPVOQOOXALBT-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2/b16-15-.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone has a molecular weight of 256.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-phenylethanone is sourced from PubChem (CID 10515235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).