7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one

C9H9BrN2O2 — CID 139486088

IUPAC7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESCC1(C)Oc2ncc(Br)cc2NC1=O
InChIInChI=1S/C9H9BrN2O2/c1-9(2)8(13)12-6-3-5(10)4-11-7(6)14-9/h3-4H,1-2H3,(H,12,13)
InChIKeyPCJFREOEHIOWBG-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.95
Rot. Bonds

About 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one

7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 139486088) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID139486088
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESCC1(C)Oc2ncc(Br)cc2NC1=O
InChIInChI=1S/C9H9BrN2O2/c1-9(2)8(13)12-6-3-5(10)4-11-7(6)14-9/h3-4H,1-2H3,(H,12,13)
InChIKeyPCJFREOEHIOWBG-UHFFFAOYSA-N
XLogP1.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H,2H,3H-pyrido(2,3-b)(1,4)oxazin-2-one
CID 15925988
US10654853, Example 48
CID 137378653
3-methyl-1H,2H,3H-pyrido(2,3-b)(1,4)oxazin-2-one
CID 4166894
7-bromo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
CID 4590141
7-Methyl-1H-pyrido(2,3-b)(1,4)oxazin-2(3H)-one
CID 46318226
7-amino-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
CID 58653175
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
CID 66674027
7-bromo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine
CID 66789061
7-bromo-3,3-dimethyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine
CID 139485764
tert-butyl 7-bromo-1H,2H,3H-pyrido(2,3-b)(1,4)oxazine-1-carboxylate
CID 146272481
N-[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 72013527
N-[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
CID 72042230

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one (CID 139486088) is 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one is CC1(C)Oc2ncc(Br)cc2NC1=O.
What is the InChIKey of 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is PCJFREOEHIOWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-9(2)8(13)12-6-3-5(10)4-11-7(6)14-9/h3-4H,1-2H3,(H,12,13).
What are the key properties of 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one?
7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 257.09 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 139486088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).