3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one

C28H35ClN2O4Sn — CID 135122141

IUPAC3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one
SMILESCCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H18N2O4.2C4H9.ClH.Sn/c1-12(2)11-17(21-13-7-9-14(10-8-13)22(25)26)18-19(23)15-5-3-4-6-16(15)20(18)24;2*1-3-4-2;;/h3-10,12,23H,11H2,1-2H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b21-17-;;;;
InChIKeyYAGVQGCQYPAHJZ-NEHFJTNRSA-L
MW617.76 g/mol
LogP8.62
Rot. Bonds13

About 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one

3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one (PubChem CID 135122141) has the molecular formula C28H35ClN2O4Sn and a molecular weight of 617.76 g/mol. Its IUPAC name is 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one
PubChem CID135122141
Molecular FormulaC28H35ClN2O4Sn
Molecular Weight617.76 g/mol
Exact Mass618.13
IUPAC Name3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one
SMILESCCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H18N2O4.2C4H9.ClH.Sn/c1-12(2)11-17(21-13-7-9-14(10-8-13)22(25)26)18-19(23)15-5-3-4-6-16(15)20(18)24;2*1-3-4-2;;/h3-10,12,23H,11H2,1-2H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b21-17-;;;;
InChIKeyYAGVQGCQYPAHJZ-NEHFJTNRSA-L
XLogP8.62
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one (CID 135122141) is 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one is CCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21.
What is the InChIKey of 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one?
The InChIKey is YAGVQGCQYPAHJZ-NEHFJTNRSA-L. The full InChI is InChI=1S/C20H18N2O4.2C4H9.ClH.Sn/c1-12(2)11-17(21-13-7-9-14(10-8-13)22(25)26)18-19(23)15-5-3-4-6-16(15)20(18)24;2*1-3-4-2;;/h3-10,12,23H,11H2,1-2H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b21-17-;;;;.
What are the key properties of 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one?
3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one has a molecular weight of 617.76 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dibutyl(chloro)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135122141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).