benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)

C32H32N6O10 — CID 139062930

IUPACbenzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Oc1cccc(O)c1
InChIInChI=1S/2C13H13N3O4.C6H6O2/c2*1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;7-5-2-1-3-6(8)4-5/h2*2-6,9H,7-8H2,1H3;1-4,7-8H
InChIKeySACVMJKRTURRRS-UHFFFAOYSA-N
MW660.64 g/mol
LogP5.01
Rot. Bonds10

About benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)

benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) (PubChem CID 139062930) has the molecular formula C32H32N6O10 and a molecular weight of 660.64 g/mol. Its IUPAC name is benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate).

Molecular Properties

Compound Namebenzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
PubChem CID139062930
Molecular FormulaC32H32N6O10
Molecular Weight660.64 g/mol
Exact Mass660.22
IUPAC Namebenzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Oc1cccc(O)c1
InChIInChI=1S/2C13H13N3O4.C6H6O2/c2*1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;7-5-2-1-3-6(8)4-5/h2*2-6,9H,7-8H2,1H3;1-4,7-8H
InChIKeySACVMJKRTURRRS-UHFFFAOYSA-N
XLogP5.01
TPSA214.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.64
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate
CID 44606732
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-3-phenylprop-2-enoate
CID 10614224
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 47065433
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate
CID 122198678

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?
The IUPAC name of benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) (CID 139062930) is benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate).
What is the SMILES notation for benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?
The canonical SMILES for benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?
The InChIKey is SACVMJKRTURRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13N3O4.C6H6O2/c2*1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;7-5-2-1-3-6(8)4-5/h2*2-6,9H,7-8H2,1H3;1-4,7-8H.
What are the key properties of benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) has a molecular weight of 660.64 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) is sourced from PubChem (CID 139062930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).