1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid

C16H19Cl2N3O5 — CID 67751148

IUPAC1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
SMILESClC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2O2.HNO3/c17-9-15-10-21-16(22-15,11-20-8-7-19-12-20)6-5-13-1-3-14(18)4-2-13;2-1(3)4/h1-4,7-8,12,15H,5-6,9-11H2;(H,2,3,4)/t15-,16-;/m1./s1
InChIKeyDYRDITKSNLUSKS-QNBGGDODSA-N
MW404.25 g/mol
LogP3.17
Rot. Bonds6

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

1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (PubChem CID 67751148) has the molecular formula C16H19Cl2N3O5 and a molecular weight of 404.25 g/mol. Its IUPAC name is 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
PubChem CID67751148
Molecular FormulaC16H19Cl2N3O5
Molecular Weight404.25 g/mol
Exact Mass403.07
IUPAC Name1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
SMILESClC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2O2.HNO3/c17-9-15-10-21-16(22-15,11-20-8-7-19-12-20)6-5-13-1-3-14(18)4-2-13;2-1(3)4/h1-4,7-8,12,15H,5-6,9-11H2;(H,2,3,4)/t15-,16-;/m1./s1
InChIKeyDYRDITKSNLUSKS-QNBGGDODSA-N
XLogP3.17
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70532425
1-[[2-[2-(4-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole;oxalic acid
CID 20547826
1-[[2-[2-(4-chlorophenyl)ethyl]-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547720
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
4-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 25143214
1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid
CID 19813108
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 13104890
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]aniline
CID 19813171
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 66678040
1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 123645255
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The IUPAC name of 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (CID 67751148) is 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.
What is the SMILES notation for 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The canonical SMILES for 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is ClC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.O=[N+]([O-])O.
What is the InChIKey of 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The InChIKey is DYRDITKSNLUSKS-QNBGGDODSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2.HNO3/c17-9-15-10-21-16(22-15,11-20-8-7-19-12-20)6-5-13-1-3-14(18)4-2-13;2-1(3)4/h1-4,7-8,12,15H,5-6,9-11H2;(H,2,3,4)/t15-,16-;/m1./s1.
What are the key properties of 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid has a molecular weight of 404.25 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is sourced from PubChem (CID 67751148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).