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

C12H20BrClN2O2 — CID 166729365

IUPAC9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride
SMILESCCC(=O)CCCCCC(N)c1ncc(Br)o1.Cl
InChIInChI=1S/C12H19BrN2O2.ClH/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12;/h8,10H,2-7,14H2,1H3;1H
InChIKeyUVFONOMNBUCLGL-UHFFFAOYSA-N
MW339.66 g/mol
LogP3.79
Rot. Bonds8

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

9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride (PubChem CID 166729365) has the molecular formula C12H20BrClN2O2 and a molecular weight of 339.66 g/mol. Its IUPAC name is 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride.

Molecular Properties

Compound Name9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride
PubChem CID166729365
Molecular FormulaC12H20BrClN2O2
Molecular Weight339.66 g/mol
Exact Mass338.04
IUPAC Name9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride
SMILESCCC(=O)CCCCCC(N)c1ncc(Br)o1.Cl
InChIInChI=1S/C12H19BrN2O2.ClH/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12;/h8,10H,2-7,14H2,1H3;1H
InChIKeyUVFONOMNBUCLGL-UHFFFAOYSA-N
XLogP3.79
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.66
LogP ≤ 53.79
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;hydrochloride?
The IUPAC name of 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride (CID 166729365) is 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride.
What is the SMILES notation for 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride?
The canonical SMILES for 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride is CCC(=O)CCCCCC(N)c1ncc(Br)o1.Cl.
What is the InChIKey of 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride?
The InChIKey is UVFONOMNBUCLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2.ClH/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12;/h8,10H,2-7,14H2,1H3;1H.
What are the key properties of 9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride?
9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one;hydrochloride has a molecular weight of 339.66 g/mol, XLogP of 3.79, 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;hydrochloride is sourced from PubChem (CID 166729365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).