1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid

C16H19Cl2N3O6 — CID 70588683

IUPAC1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
SMILESCCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2O3.HNO3/c1-2-21-8-13-9-22-16(23-13,10-20-6-5-19-11-20)14-4-3-12(17)7-15(14)18;2-1(3)4/h3-7,11,13H,2,8-10H2,1H3;(H,2,3,4)/t13-,16-;/m1./s1
InChIKeyDGRODDVMDZCDLP-OALZAMAHSA-N
MW420.25 g/mol
LogP3.15
Rot. Bonds6

About 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid

1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (PubChem CID 70588683) has the molecular formula C16H19Cl2N3O6 and a molecular weight of 420.25 g/mol. Its IUPAC name is 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
PubChem CID70588683
Molecular FormulaC16H19Cl2N3O6
Molecular Weight420.25 g/mol
Exact Mass419.07
IUPAC Name1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
SMILESCCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2O3.HNO3/c1-2-21-8-13-9-22-16(23-13,10-20-6-5-19-11-20)14-4-3-12(17)7-15(14)18;2-1(3)4/h3-7,11,13H,2,8-10H2,1H3;(H,2,3,4)/t13-,16-;/m1./s1
InChIKeyDGRODDVMDZCDLP-OALZAMAHSA-N
XLogP3.15
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
CID 70588713
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54216423
5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)
CID 88750870
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259
5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-propylimidazole;bis(nitric acid)
CID 88702010
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline
CID 54010959
1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 88723666
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The IUPAC name of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (CID 70588683) is 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.
What is the SMILES notation for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The canonical SMILES for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is CCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.O=[N+]([O-])O.
What is the InChIKey of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The InChIKey is DGRODDVMDZCDLP-OALZAMAHSA-N. The full InChI is InChI=1S/C16H18Cl2N2O3.HNO3/c1-2-21-8-13-9-22-16(23-13,10-20-6-5-19-11-20)14-4-3-12(17)7-15(14)18;2-1(3)4/h3-7,11,13H,2,8-10H2,1H3;(H,2,3,4)/t13-,16-;/m1./s1.
What are the key properties of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid has a molecular weight of 420.25 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is sourced from PubChem (CID 70588683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).