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

C22H23ClN2O4Sn — CID 135122104

IUPAC3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one
SMILESCC(C)C/C(=N\c1ccc([N+](=O)[O-])cc1)C1=C(O[Sn](C)(C)Cl)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O4.2CH3.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;;;;/h3-10,12,23H,11H2,1-2H3;2*1H3;1H;/q;;;;+2/p-2/b21-17+;;;;
InChIKeyKRWXVWNRUAGJSD-CKMZVDQUSA-L
MW533.60 g/mol
LogP6.28
Rot. Bonds7

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

3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one (PubChem CID 135122104) has the molecular formula C22H23ClN2O4Sn and a molecular weight of 533.60 g/mol. Its IUPAC name is 3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one
PubChem CID135122104
Molecular FormulaC22H23ClN2O4Sn
Molecular Weight533.60 g/mol
Exact Mass534.04
IUPAC Name3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one
SMILESCC(C)C/C(=N\c1ccc([N+](=O)[O-])cc1)C1=C(O[Sn](C)(C)Cl)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O4.2CH3.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;;;;/h3-10,12,23H,11H2,1-2H3;2*1H3;1H;/q;;;;+2/p-2/b21-17+;;;;
InChIKeyKRWXVWNRUAGJSD-CKMZVDQUSA-L
XLogP6.28
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.28
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-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one (CID 135122104) is 3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one is CC(C)C/C(=N\c1ccc([N+](=O)[O-])cc1)C1=C(O[Sn](C)(C)Cl)c2ccccc2C1=O.
What is the InChIKey of 3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one?
The InChIKey is KRWXVWNRUAGJSD-CKMZVDQUSA-L. The full InChI is InChI=1S/C20H18N2O4.2CH3.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;;;;/h3-10,12,23H,11H2,1-2H3;2*1H3;1H;/q;;;;+2/p-2/b21-17+;;;;.
What are the key properties of 3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one?
3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one has a molecular weight of 533.60 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(dimethyl)stannyl]oxy-2-[C-(2-methylpropyl)-N-(4-nitrophenyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135122104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).