2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one

C14H13BrN2O — CID 13033037

IUPAC2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one
SMILESCC(C)(C(=O)c1cccnc1)c1cnccc1Br
InChIInChI=1S/C14H13BrN2O/c1-14(2,11-9-17-7-5-12(11)15)13(18)10-4-3-6-16-8-10/h3-9H,1-2H3
InChIKeyOVRNHSTVVYYSBH-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.40
Rot. Bonds3

About 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one

2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one (PubChem CID 13033037) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one
PubChem CID13033037
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one
SMILESCC(C)(C(=O)c1cccnc1)c1cnccc1Br
InChIInChI=1S/C14H13BrN2O/c1-14(2,11-9-17-7-5-12(11)15)13(18)10-4-3-6-16-8-10/h3-9H,1-2H3
InChIKeyOVRNHSTVVYYSBH-UHFFFAOYSA-N
XLogP3.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one?
The IUPAC name of 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one (CID 13033037) is 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one?
The canonical SMILES for 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one is CC(C)(C(=O)c1cccnc1)c1cnccc1Br.
What is the InChIKey of 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one?
The InChIKey is OVRNHSTVVYYSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-14(2,11-9-17-7-5-12(11)15)13(18)10-4-3-6-16-8-10/h3-9H,1-2H3.
What are the key properties of 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one?
2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one has a molecular weight of 305.18 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-pyridinyl)-2-methyl-1-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 13033037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).