6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one

C11H11BrN2O2 — CID 146314662

IUPAC6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one
SMILESC=CCCN1C(=O)COc2ccc(Br)nc21
InChIInChI=1S/C11H11BrN2O2/c1-2-3-6-14-10(15)7-16-8-4-5-9(12)13-11(8)14/h2,4-5H,1,3,6-7H2
InChIKeyKHPPKMFPQZPYMC-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.15
Rot. Bonds3

About 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one

6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 146314662) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one
PubChem CID146314662
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one
SMILESC=CCCN1C(=O)COc2ccc(Br)nc21
InChIInChI=1S/C11H11BrN2O2/c1-2-3-6-14-10(15)7-16-8-4-5-9(12)13-11(8)14/h2,4-5H,1,3,6-7H2
InChIKeyKHPPKMFPQZPYMC-UHFFFAOYSA-N
XLogP2.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid
CID 110832036
6-amino-4-prop-2-ynylpyrido[3,2-b][1,4]oxazin-3-one
CID 83493674
(6-amino-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate
CID 118365702
6-amino-4-(4-phenoxybutyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 110831575
3-methyl-N-(3-oxo-4-prop-2-enylpyrido[3,2-b][1,4]oxazin-6-yl)benzamide
CID 134107169
3-chloro-N-(3-oxo-4-prop-2-enylpyrido[3,2-b][1,4]oxazin-6-yl)benzamide
CID 134104412
4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
CID 155644483
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
3-methoxy-N-(3-oxo-4-prop-2-enylpyrido[3,2-b][1,4]oxazin-6-yl)benzamide
CID 134113602
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 20983955
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339941

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one (CID 146314662) is 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one is C=CCCN1C(=O)COc2ccc(Br)nc21.
What is the InChIKey of 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is KHPPKMFPQZPYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-3-6-14-10(15)7-16-8-4-5-9(12)13-11(8)14/h2,4-5H,1,3,6-7H2.
What are the key properties of 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one?
6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 283.12 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 146314662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).