(4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one

C12H14BrNO2 — CID 16658090

IUPAC(4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one
SMILESC=CC[C@H]1C(Br)=CC[C@@H]2CC(=C)OC(=O)N21
InChIInChI=1S/C12H14BrNO2/c1-3-4-11-10(13)6-5-9-7-8(2)16-12(15)14(9)11/h3,6,9,11H,1-2,4-5,7H2/t9-,11+/m1/s1
InChIKeyJHCHYSOELJXHBP-KOLCDFICSA-N
MW284.15 g/mol
LogP3.34
Rot. Bonds2

About (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one

(4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one (PubChem CID 16658090) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one
PubChem CID16658090
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one
SMILESC=CC[C@H]1C(Br)=CC[C@@H]2CC(=C)OC(=O)N21
InChIInChI=1S/C12H14BrNO2/c1-3-4-11-10(13)6-5-9-7-8(2)16-12(15)14(9)11/h3,6,9,11H,1-2,4-5,7H2/t9-,11+/m1/s1
InChIKeyJHCHYSOELJXHBP-KOLCDFICSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 16658054
(4aR,8S)-8-methyl-3-methylidene-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one
CID 16658085
(4aS,8S)-5-bromo-3-methylidene-8-prop-2-enyl-4,4a,7,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one
CID 16658089
(3S,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 102077157
(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 102077158

Frequently Asked Questions

What is the IUPAC name of (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one (CID 16658090) is (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one is C=CC[C@H]1C(Br)=CC[C@@H]2CC(=C)OC(=O)N21.
What is the InChIKey of (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one?
The InChIKey is JHCHYSOELJXHBP-KOLCDFICSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-4-11-10(13)6-5-9-7-8(2)16-12(15)14(9)11/h3,6,9,11H,1-2,4-5,7H2/t9-,11+/m1/s1.
What are the key properties of (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one?
(4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one has a molecular weight of 284.15 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 16658090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).