1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone

C11H12N2O2 — CID 82230247

IUPAC1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone
SMILESCCc1nc2cc(C(C)=O)cc(N)c2o1
InChIInChI=1S/C11H12N2O2/c1-3-10-13-9-5-7(6(2)14)4-8(12)11(9)15-10/h4-5H,3,12H2,1-2H3
InChIKeyMKLVXAQAGRJFBF-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.17
Rot. Bonds2

About 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone

1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone (PubChem CID 82230247) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone
PubChem CID82230247
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone
SMILESCCc1nc2cc(C(C)=O)cc(N)c2o1
InChIInChI=1S/C11H12N2O2/c1-3-10-13-9-5-7(6(2)14)4-8(12)11(9)15-10/h4-5H,3,12H2,1-2H3
InChIKeyMKLVXAQAGRJFBF-UHFFFAOYSA-N
XLogP2.17
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone?
The IUPAC name of 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone (CID 82230247) is 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone.
What is the SMILES notation for 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone?
The canonical SMILES for 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone is CCc1nc2cc(C(C)=O)cc(N)c2o1.
What is the InChIKey of 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone?
The InChIKey is MKLVXAQAGRJFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-10-13-9-5-7(6(2)14)4-8(12)11(9)15-10/h4-5H,3,12H2,1-2H3.
What are the key properties of 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone?
1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone has a molecular weight of 204.23 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone is sourced from PubChem (CID 82230247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).