2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one

C10H12BrNO — CID 18967827

IUPAC2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)Br)cn1
InChIInChI=1S/C10H12BrNO/c1-6-4-7(2)12-5-9(6)10(13)8(3)11/h4-5,8H,1-3H3
InChIKeyPTAQBMDUPDEMNU-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.66
Rot. Bonds2

About 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one

2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one (PubChem CID 18967827) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one
PubChem CID18967827
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)Br)cn1
InChIInChI=1S/C10H12BrNO/c1-6-4-7(2)12-5-9(6)10(13)8(3)11/h4-5,8H,1-3H3
InChIKeyPTAQBMDUPDEMNU-UHFFFAOYSA-N
XLogP2.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4,6-dimethyl-3-pyridinyl)propan-1-one?
The IUPAC name of 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one (CID 18967827) is 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one is Cc1cc(C)c(C(=O)C(C)Br)cn1.
What is the InChIKey of 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one?
The InChIKey is PTAQBMDUPDEMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-6-4-7(2)12-5-9(6)10(13)8(3)11/h4-5,8H,1-3H3.
What are the key properties of 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one?
2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one has a molecular weight of 242.12 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one is sourced from PubChem (CID 18967827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).