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

C14H12BrN3O2 — CID 79251552

IUPAC4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one
SMILESNc1ccnc(CN2C(=O)COc3ccc(Br)cc32)c1
InChIInChI=1S/C14H12BrN3O2/c15-9-1-2-13-12(5-9)18(14(19)8-20-13)7-11-6-10(16)3-4-17-11/h1-6H,7-8H2,(H2,16,17)
InChIKeyMSWSKSFBMMSYMX-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.35
Rot. Bonds2

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

4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one (PubChem CID 79251552) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one
PubChem CID79251552
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one
SMILESNc1ccnc(CN2C(=O)COc3ccc(Br)cc32)c1
InChIInChI=1S/C14H12BrN3O2/c15-9-1-2-13-12(5-9)18(14(19)8-20-13)7-11-6-10(16)3-4-17-11/h1-6H,7-8H2,(H2,16,17)
InChIKeyMSWSKSFBMMSYMX-UHFFFAOYSA-N
XLogP2.35
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423588
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 43153006
6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
CID 62465979
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423586
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
CID 61311838
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one (CID 79251552) is 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one is Nc1ccnc(CN2C(=O)COc3ccc(Br)cc32)c1.
What is the InChIKey of 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one?
The InChIKey is MSWSKSFBMMSYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c15-9-1-2-13-12(5-9)18(14(19)8-20-13)7-11-6-10(16)3-4-17-11/h1-6H,7-8H2,(H2,16,17).
What are the key properties of 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one?
4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one has a molecular weight of 334.17 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one is sourced from PubChem (CID 79251552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).