(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

C13H17BrN2O — CID 62998965

IUPAC(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1ccc(Br)cn1
InChIInChI=1S/C13H17BrN2O/c1-9(2)12-4-3-7-16(12)13(17)11-6-5-10(14)8-15-11/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyZDSKRMWVSGLQRX-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.10
Rot. Bonds2

About (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 62998965) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID62998965
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1ccc(Br)cn1
InChIInChI=1S/C13H17BrN2O/c1-9(2)12-4-3-7-16(12)13(17)11-6-5-10(14)8-15-11/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyZDSKRMWVSGLQRX-UHFFFAOYSA-N
XLogP3.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 62998965) is (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCCN1C(=O)c1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is ZDSKRMWVSGLQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9(2)12-4-3-7-16(12)13(17)11-6-5-10(14)8-15-11/h5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 297.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 62998965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).