chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid

C12H15ClHgO4 — CID 67566046

IUPACchloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OC.C[Hg]Cl
InChIInChI=1S/C11H12O4.CH3.ClH.Hg/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2;;;/h3-7H,1-2H3,(H,12,13);1H3;1H;/q;;;+1/p-1
InChIKeyGICQNJVOWNDJBL-UHFFFAOYSA-M
MW459.29 g/mol
LogP3.07
Rot. Bonds4

About chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid

chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 67566046) has the molecular formula C12H15ClHgO4 and a molecular weight of 459.29 g/mol. Its IUPAC name is chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Namechloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID67566046
Molecular FormulaC12H15ClHgO4
Molecular Weight459.29 g/mol
Exact Mass460.04
IUPAC Namechloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OC.C[Hg]Cl
InChIInChI=1S/C11H12O4.CH3.ClH.Hg/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2;;;/h3-7H,1-2H3,(H,12,13);1H3;1H;/q;;;+1/p-1
InChIKeyGICQNJVOWNDJBL-UHFFFAOYSA-M
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888

Frequently Asked Questions

What is the IUPAC name of chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 67566046) is chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1OC.C[Hg]Cl.
What is the InChIKey of chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is GICQNJVOWNDJBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O4.CH3.ClH.Hg/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2;;;/h3-7H,1-2H3,(H,12,13);1H3;1H;/q;;;+1/p-1.
What are the key properties of chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 459.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67566046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).