bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride

C12H11ClMnN4O4 — CID 67332546

IUPACbis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
SMILESCl.O=C([O-])C=Cc1cnc[nH]1.O=C([O-])C=Cc1cnc[nH]1.[Mn+2]
InChIInChI=1S/2C6H6N2O2.ClH.Mn/c2*9-6(10)2-1-5-3-7-4-8-5;;/h2*1-4H,(H,7,8)(H,9,10);1H;/q;;;+2/p-2
InChIKeyDKZBILBRHGANLX-UHFFFAOYSA-L
MW365.64 g/mol
LogP-1.24
Rot. Bonds4

About bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride

bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride (PubChem CID 67332546) has the molecular formula C12H11ClMnN4O4 and a molecular weight of 365.64 g/mol. Its IUPAC name is bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride.

Molecular Properties

Compound Namebis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
PubChem CID67332546
Molecular FormulaC12H11ClMnN4O4
Molecular Weight365.64 g/mol
Exact Mass364.98
IUPAC Namebis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
SMILESCl.O=C([O-])C=Cc1cnc[nH]1.O=C([O-])C=Cc1cnc[nH]1.[Mn+2]
InChIInChI=1S/2C6H6N2O2.ClH.Mn/c2*9-6(10)2-1-5-3-7-4-8-5;;/h2*1-4H,(H,7,8)(H,9,10);1H;/q;;;+2/p-2
InChIKeyDKZBILBRHGANLX-UHFFFAOYSA-L
XLogP-1.24
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.64
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
2-hydroxypropanoate;3-(1H-imidazol-5-yl)prop-2-enoate;manganese(2+)
CID 67331289
2-carboxyphenolate;3-(1H-imidazol-5-yl)prop-2-enoate;manganese(2+)
CID 67332350
dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate
CID 67334141
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
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)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen
CID 167492334
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride
CID 157315208

Frequently Asked Questions

What is the IUPAC name of bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride?
The IUPAC name of bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride (CID 67332546) is bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride.
What is the SMILES notation for bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride?
The canonical SMILES for bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride is Cl.O=C([O-])C=Cc1cnc[nH]1.O=C([O-])C=Cc1cnc[nH]1.[Mn+2].
What is the InChIKey of bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride?
The InChIKey is DKZBILBRHGANLX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6N2O2.ClH.Mn/c2*9-6(10)2-1-5-3-7-4-8-5;;/h2*1-4H,(H,7,8)(H,9,10);1H;/q;;;+2/p-2.
What are the key properties of bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride?
bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride has a molecular weight of 365.64 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride is sourced from PubChem (CID 67332546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).