9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one

C12H19BrN2O2 — CID 166729366

IUPAC9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one
SMILESCCC(=O)CCCCCC(N)c1ncc(Br)o1
InChIInChI=1S/C12H19BrN2O2/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12/h8,10H,2-7,14H2,1H3
InChIKeyKFFMLZYPMUGGOC-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.37
Rot. Bonds8

About 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one

9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one (PubChem CID 166729366) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one.

Molecular Properties

Compound Name9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one
PubChem CID166729366
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one
SMILESCCC(=O)CCCCCC(N)c1ncc(Br)o1
InChIInChI=1S/C12H19BrN2O2/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12/h8,10H,2-7,14H2,1H3
InChIKeyKFFMLZYPMUGGOC-UHFFFAOYSA-N
XLogP3.37
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one?
The IUPAC name of 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one (CID 166729366) is 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one.
What is the SMILES notation for 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one?
The canonical SMILES for 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one is CCC(=O)CCCCCC(N)c1ncc(Br)o1.
What is the InChIKey of 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one?
The InChIKey is KFFMLZYPMUGGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12/h8,10H,2-7,14H2,1H3.
What are the key properties of 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one?
9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one has a molecular weight of 303.20 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one is sourced from PubChem (CID 166729366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).