dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate

C13H10ClN3O6 — CID 123142443

IUPACdimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2cc(Cl)ccc2[N+](=O)[O-])[nH]c1C(=O)OC
InChIInChI=1S/C13H10ClN3O6/c1-22-12(18)9-10(13(19)23-2)16-11(15-9)7-5-6(14)3-4-8(7)17(20)21/h3-5H,1-2H3,(H,15,16)
InChIKeyOJUDVKJNIUVTMH-UHFFFAOYSA-N
MW339.69 g/mol
LogP2.21
Rot. Bonds4

About dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate

dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate (PubChem CID 123142443) has the molecular formula C13H10ClN3O6 and a molecular weight of 339.69 g/mol. Its IUPAC name is dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate
PubChem CID123142443
Molecular FormulaC13H10ClN3O6
Molecular Weight339.69 g/mol
Exact Mass339.03
IUPAC Namedimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2cc(Cl)ccc2[N+](=O)[O-])[nH]c1C(=O)OC
InChIInChI=1S/C13H10ClN3O6/c1-22-12(18)9-10(13(19)23-2)16-11(15-9)7-5-6(14)3-4-8(7)17(20)21/h3-5H,1-2H3,(H,15,16)
InChIKeyOJUDVKJNIUVTMH-UHFFFAOYSA-N
XLogP2.21
TPSA124.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.69
LogP ≤ 52.21
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

methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 159815212
methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate
CID 2741452
dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 1358921
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate
CID 163701854
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481
methyl 6-chloro-3-(2,5-dichlorophenyl)pyridine-2-carboxylate
CID 133088306
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
methyl 2-(2-chlorophenyl)-5-ethyl-1H-imidazole-4-carboxylate
CID 43445072
4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid
CID 150693049
methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 82865353

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate (CID 123142443) is dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate is COC(=O)c1nc(-c2cc(Cl)ccc2[N+](=O)[O-])[nH]c1C(=O)OC.
What is the InChIKey of dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate?
The InChIKey is OJUDVKJNIUVTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O6/c1-22-12(18)9-10(13(19)23-2)16-11(15-9)7-5-6(14)3-4-8(7)17(20)21/h3-5H,1-2H3,(H,15,16).
What are the key properties of dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate?
dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate has a molecular weight of 339.69 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate is sourced from PubChem (CID 123142443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).