tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane

C25H39N3O4Sn — CID 54771050

IUPACtributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(OC[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1
InChIInChI=1S/C13H12N3O4.3C4H9.Sn/c1-13(9-19-10-5-3-2-4-6-10)8-15-7-11(16(17)18)14-12(15)20-13;3*1-3-4-2;/h3-7H,8-9H2,1H3;3*1,3-4H2,2H3;/t13-;;;;/m1..../s1
InChIKeyVJAUPMGIBVSJFC-SVZPRBGCSA-N
MW564.32 g/mol
LogP6.08
Rot. Bonds14

About tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane

tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane (PubChem CID 54771050) has the molecular formula C25H39N3O4Sn and a molecular weight of 564.32 g/mol. Its IUPAC name is tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane.

Molecular Properties

Compound Nametributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane
PubChem CID54771050
Molecular FormulaC25H39N3O4Sn
Molecular Weight564.32 g/mol
Exact Mass565.20
IUPAC Nametributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(OC[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1
InChIInChI=1S/C13H12N3O4.3C4H9.Sn/c1-13(9-19-10-5-3-2-4-6-10)8-15-7-11(16(17)18)14-12(15)20-13;3*1-3-4-2;/h3-7H,8-9H2,1H3;3*1,3-4H2,2H3;/t13-;;;;/m1..../s1
InChIKeyVJAUPMGIBVSJFC-SVZPRBGCSA-N
XLogP6.08
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.32
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane?
The IUPAC name of tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane (CID 54771050) is tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane.
What is the SMILES notation for tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane?
The canonical SMILES for tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane is CCCC[Sn](CCCC)(CCCC)c1ccc(OC[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1.
What is the InChIKey of tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane?
The InChIKey is VJAUPMGIBVSJFC-SVZPRBGCSA-N. The full InChI is InChI=1S/C13H12N3O4.3C4H9.Sn/c1-13(9-19-10-5-3-2-4-6-10)8-15-7-11(16(17)18)14-12(15)20-13;3*1-3-4-2;/h3-7H,8-9H2,1H3;3*1,3-4H2,2H3;/t13-;;;;/m1..../s1.
What are the key properties of tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane?
tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane has a molecular weight of 564.32 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane is sourced from PubChem (CID 54771050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).