zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide

C16H16BrO2Zn2- — CID 158897375

IUPACzinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide
SMILES[Br-].[CH2-]c1ccccc1.[CH2-]c1ccccc1C(=O)OC.[Zn+2].[Zn]
InChIInChI=1S/C9H9O2.C7H7.BrH.2Zn/c1-7-5-3-4-6-8(7)9(10)11-2;1-7-5-3-2-4-6-7;;;/h3-6H,1H2,2H3;2-6H,1H2;1H;;/q2*-1;;;+2/p-1
InChIKeyDQMDGYBQEIIFDA-UHFFFAOYSA-M
MW450.99 g/mol
LogP0.52
Rot. Bonds1

About zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide

zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide (PubChem CID 158897375) has the molecular formula C16H16BrO2Zn2- and a molecular weight of 450.99 g/mol. Its IUPAC name is zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide.

Molecular Properties

Compound Namezinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide
PubChem CID158897375
Molecular FormulaC16H16BrO2Zn2-
Molecular Weight450.99 g/mol
Exact Mass446.89
IUPAC Namezinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide
SMILES[Br-].[CH2-]c1ccccc1.[CH2-]c1ccccc1C(=O)OC.[Zn+2].[Zn]
InChIInChI=1S/C9H9O2.C7H7.BrH.2Zn/c1-7-5-3-4-6-8(7)9(10)11-2;1-7-5-3-2-4-6-7;;;/h3-6H,1H2,2H3;2-6H,1H2;1H;;/q2*-1;;;+2/p-1
InChIKeyDQMDGYBQEIIFDA-UHFFFAOYSA-M
XLogP0.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 50.52
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

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-phosphanylbenzoate
CID 156736008
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 3-methanidylbenzoate;zinc
CID 175852930
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343

Frequently Asked Questions

What is the IUPAC name of zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide?
The IUPAC name of zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide (CID 158897375) is zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide.
What is the SMILES notation for zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide?
The canonical SMILES for zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide is [Br-].[CH2-]c1ccccc1.[CH2-]c1ccccc1C(=O)OC.[Zn+2].[Zn].
What is the InChIKey of zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide?
The InChIKey is DQMDGYBQEIIFDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9O2.C7H7.BrH.2Zn/c1-7-5-3-4-6-8(7)9(10)11-2;1-7-5-3-2-4-6-7;;;/h3-6H,1H2,2H3;2-6H,1H2;1H;;/q2*-1;;;+2/p-1.
What are the key properties of zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide?
zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide has a molecular weight of 450.99 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide is sourced from PubChem (CID 158897375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).