6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one

C15H14BrN3O2 — CID 62465979

IUPAC6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
SMILESCNc1ncccc1CN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C15H14BrN3O2/c1-17-15-10(3-2-6-18-15)8-19-12-7-11(16)4-5-13(12)21-9-14(19)20/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyDJHORVJNNACGIZ-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.81
Rot. Bonds3

About 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one

6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 62465979) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
PubChem CID62465979
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
SMILESCNc1ncccc1CN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C15H14BrN3O2/c1-17-15-10(3-2-6-18-15)8-19-12-7-11(16)4-5-13(12)21-9-14(19)20/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyDJHORVJNNACGIZ-UHFFFAOYSA-N
XLogP2.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one (CID 62465979) is 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one is CNc1ncccc1CN1C(=O)COc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is DJHORVJNNACGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c1-17-15-10(3-2-6-18-15)8-19-12-7-11(16)4-5-13(12)21-9-14(19)20/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 348.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 62465979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).