2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one

C12H13BrN2O2 — CID 15750389

IUPAC2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one
SMILESCCNc1nc2cc(C(=O)C(C)Br)ccc2o1
InChIInChI=1S/C12H13BrN2O2/c1-3-14-12-15-9-6-8(11(16)7(2)13)4-5-10(9)17-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyXWWIZQILISLKGK-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.23
Rot. Bonds4

About 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one

2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one (PubChem CID 15750389) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one
PubChem CID15750389
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one
SMILESCCNc1nc2cc(C(=O)C(C)Br)ccc2o1
InChIInChI=1S/C12H13BrN2O2/c1-3-14-12-15-9-6-8(11(16)7(2)13)4-5-10(9)17-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyXWWIZQILISLKGK-UHFFFAOYSA-N
XLogP3.23
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one (CID 15750389) is 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one is CCNc1nc2cc(C(=O)C(C)Br)ccc2o1.
What is the InChIKey of 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one?
The InChIKey is XWWIZQILISLKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-14-12-15-9-6-8(11(16)7(2)13)4-5-10(9)17-12/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one?
2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one has a molecular weight of 297.15 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one is sourced from PubChem (CID 15750389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).