1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline

C16H18BrN3 — CID 107083734

IUPAC1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline
SMILESCc1cc(CBr)cnc1N1CCN(C)c2ccccc21
InChIInChI=1S/C16H18BrN3/c1-12-9-13(10-17)11-18-16(12)20-8-7-19(2)14-5-3-4-6-15(14)20/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyIDFNUUBVYPPZNJ-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.87
Rot. Bonds2

About 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline

1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline (PubChem CID 107083734) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline
PubChem CID107083734
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline
SMILESCc1cc(CBr)cnc1N1CCN(C)c2ccccc21
InChIInChI=1S/C16H18BrN3/c1-12-9-13(10-17)11-18-16(12)20-8-7-19(2)14-5-3-4-6-15(14)20/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyIDFNUUBVYPPZNJ-UHFFFAOYSA-N
XLogP3.87
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline?
The IUPAC name of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline (CID 107083734) is 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline.
What is the SMILES notation for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline?
The canonical SMILES for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline is Cc1cc(CBr)cnc1N1CCN(C)c2ccccc21.
What is the InChIKey of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline?
The InChIKey is IDFNUUBVYPPZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-12-9-13(10-17)11-18-16(12)20-8-7-19(2)14-5-3-4-6-15(14)20/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline?
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline has a molecular weight of 332.25 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-methyl-2,3-dihydroquinoxaline is sourced from PubChem (CID 107083734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).