zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride

C9H15Cl3N2O8Zn — CID 158644185

IUPACzinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride
SMILESCCC(=O)OC(Cl)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C9H15ClN2O8.2ClH.Zn/c1-2-9(13)19-8(10)5-3-4-7(20-12(16)17)6-18-11(14)15;;;/h7-8H,2-6H2,1H3;2*1H;/q;;;+2/p-2/t7-,8?;;;/m1.../s1
InChIKeyIATKDBSBTGNEJR-RKCXTWHASA-L
MW450.97 g/mol
LogP-4.53
Rot. Bonds11

About zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride

zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride (PubChem CID 158644185) has the molecular formula C9H15Cl3N2O8Zn and a molecular weight of 450.97 g/mol. Its IUPAC name is zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride.

Molecular Properties

Compound Namezinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride
PubChem CID158644185
Molecular FormulaC9H15Cl3N2O8Zn
Molecular Weight450.97 g/mol
Exact Mass447.92
IUPAC Namezinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride
SMILESCCC(=O)OC(Cl)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C9H15ClN2O8.2ClH.Zn/c1-2-9(13)19-8(10)5-3-4-7(20-12(16)17)6-18-11(14)15;;;/h7-8H,2-6H2,1H3;2*1H;/q;;;+2/p-2/t7-,8?;;;/m1.../s1
InChIKeyIATKDBSBTGNEJR-RKCXTWHASA-L
XLogP-4.53
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 5-4.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride?
The IUPAC name of zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride (CID 158644185) is zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride.
What is the SMILES notation for zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride?
The canonical SMILES for zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride is CCC(=O)OC(Cl)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride?
The InChIKey is IATKDBSBTGNEJR-RKCXTWHASA-L. The full InChI is InChI=1S/C9H15ClN2O8.2ClH.Zn/c1-2-9(13)19-8(10)5-3-4-7(20-12(16)17)6-18-11(14)15;;;/h7-8H,2-6H2,1H3;2*1H;/q;;;+2/p-2/t7-,8?;;;/m1.../s1.
What are the key properties of zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride?
zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride has a molecular weight of 450.97 g/mol, XLogP of -4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride is sourced from PubChem (CID 158644185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).