(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone

C12H11BrN2O2 — CID 68741640

IUPAC(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone
SMILESO=C(c1nc2cc(Br)ccc2o1)C1CCCN1
InChIInChI=1S/C12H11BrN2O2/c13-7-3-4-10-9(6-7)15-12(17-10)11(16)8-2-1-5-14-8/h3-4,6,8,14H,1-2,5H2
InChIKeyPXCJVWNTSRHHRN-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.53
Rot. Bonds2

About (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone

(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone (PubChem CID 68741640) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone
PubChem CID68741640
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone
SMILESO=C(c1nc2cc(Br)ccc2o1)C1CCCN1
InChIInChI=1S/C12H11BrN2O2/c13-7-3-4-10-9(6-7)15-12(17-10)11(16)8-2-1-5-14-8/h3-4,6,8,14H,1-2,5H2
InChIKeyPXCJVWNTSRHHRN-UHFFFAOYSA-N
XLogP2.53
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone (CID 68741640) is (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone is O=C(c1nc2cc(Br)ccc2o1)C1CCCN1.
What is the InChIKey of (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone?
The InChIKey is PXCJVWNTSRHHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-7-3-4-10-9(6-7)15-12(17-10)11(16)8-2-1-5-14-8/h3-4,6,8,14H,1-2,5H2.
What are the key properties of (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone?
(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone has a molecular weight of 295.14 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 68741640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).