dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate

C12H10N2O9Zn2 — CID 67334141

IUPACdizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate
SMILESO=C([O-])C=Cc1cnc[nH]1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2]
InChIInChI=1S/C6H6N2O2.C6H8O7.2Zn/c9-6(10)2-1-5-3-7-4-8-5;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h1-4H,(H,7,8)(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;2*+2/p-4
InChIKeyJPUGSUPTQBRLLT-UHFFFAOYSA-J
MW457.00 g/mol
LogP-6.08
Rot. Bonds7

About dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate

dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate (PubChem CID 67334141) has the molecular formula C12H10N2O9Zn2 and a molecular weight of 457.00 g/mol. Its IUPAC name is dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namedizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate
PubChem CID67334141
Molecular FormulaC12H10N2O9Zn2
Molecular Weight457.00 g/mol
Exact Mass453.90
IUPAC Namedizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate
SMILESO=C([O-])C=Cc1cnc[nH]1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2]
InChIInChI=1S/C6H6N2O2.C6H8O7.2Zn/c9-6(10)2-1-5-3-7-4-8-5;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h1-4H,(H,7,8)(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;2*+2/p-4
InChIKeyJPUGSUPTQBRLLT-UHFFFAOYSA-J
XLogP-6.08
TPSA209.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 5-6.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-5-yl)prop-2-enoate
CID 5460648
potassium 3-(1H-imidazol-5-yl)prop-2-enoate
CID 67892362
bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
CID 67332546
2-hydroxypropanoate;3-(1H-imidazol-5-yl)prop-2-enoate;manganese(2+)
CID 67331289
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
2-carboxyphenolate;3-(1H-imidazol-5-yl)prop-2-enoate;manganese(2+)
CID 67332350
tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum
CID 173064203
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
CID 91008820
3-(1H-imidazol-5-yl)-N-methylprop-2-enamide
CID 91343948
(E)-N-ethyl-3-(1H-imidazol-5-yl)prop-2-enamide
CID 25129634
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924

Frequently Asked Questions

What is the IUPAC name of dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate?
The IUPAC name of dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate (CID 67334141) is dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate.
What is the SMILES notation for dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate?
The canonical SMILES for dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate is O=C([O-])C=Cc1cnc[nH]1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate?
The InChIKey is JPUGSUPTQBRLLT-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H6N2O2.C6H8O7.2Zn/c9-6(10)2-1-5-3-7-4-8-5;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h1-4H,(H,7,8)(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;2*+2/p-4.
What are the key properties of dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate?
dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate has a molecular weight of 457.00 g/mol, XLogP of -6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 67334141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).