methyl 3-methanidylbenzoate;zinc

C9H9O2Zn- — CID 175852930

IUPACmethyl 3-methanidylbenzoate;zinc
SMILES[CH2-]c1cccc(C(=O)OC)c1.[Zn]
InChIInChI=1S/C9H9O2.Zn/c1-7-4-3-5-8(6-7)9(10)11-2;/h3-6H,1H2,2H3;/q-1;
InChIKeyGDZOYDQPYYLGKS-UHFFFAOYSA-N
MW214.56 g/mol
LogP1.65
Rot. Bonds1

About methyl 3-methanidylbenzoate;zinc

methyl 3-methanidylbenzoate;zinc (PubChem CID 175852930) has the molecular formula C9H9O2Zn- and a molecular weight of 214.56 g/mol. Its IUPAC name is methyl 3-methanidylbenzoate;zinc.

Molecular Properties

Compound Namemethyl 3-methanidylbenzoate;zinc
PubChem CID175852930
Molecular FormulaC9H9O2Zn-
Molecular Weight214.56 g/mol
Exact Mass212.99
IUPAC Namemethyl 3-methanidylbenzoate;zinc
SMILES[CH2-]c1cccc(C(=O)OC)c1.[Zn]
InChIInChI=1S/C9H9O2.Zn/c1-7-4-3-5-8(6-7)9(10)11-2;/h3-6H,1H2,2H3;/q-1;
InChIKeyGDZOYDQPYYLGKS-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.56
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methanidylbenzoate;zinc?
The IUPAC name of methyl 3-methanidylbenzoate;zinc (CID 175852930) is methyl 3-methanidylbenzoate;zinc.
What is the SMILES notation for methyl 3-methanidylbenzoate;zinc?
The canonical SMILES for methyl 3-methanidylbenzoate;zinc is [CH2-]c1cccc(C(=O)OC)c1.[Zn].
What is the InChIKey of methyl 3-methanidylbenzoate;zinc?
The InChIKey is GDZOYDQPYYLGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9O2.Zn/c1-7-4-3-5-8(6-7)9(10)11-2;/h3-6H,1H2,2H3;/q-1;.
What are the key properties of methyl 3-methanidylbenzoate;zinc?
methyl 3-methanidylbenzoate;zinc has a molecular weight of 214.56 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methanidylbenzoate;zinc is sourced from PubChem (CID 175852930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).