bromozinc(1+);methyl 3-methanidylbutanoate

C6H11BrO2Zn — CID 155743188

IUPACbromozinc(1+);methyl 3-methanidylbutanoate
SMILES[CH2-]C(C)CC(=O)OC.[Zn+]Br
InChIInChI=1S/C6H11O2.BrH.Zn/c1-5(2)4-6(7)8-3;;/h5H,1,4H2,2-3H3;1H;/q-1;;+2/p-1
InChIKeyIBBZSCBULXBDJT-UHFFFAOYSA-M
MW260.45 g/mol
LogP1.86
Rot. Bonds2

About bromozinc(1+);methyl 3-methanidylbutanoate

bromozinc(1+);methyl 3-methanidylbutanoate (PubChem CID 155743188) has the molecular formula C6H11BrO2Zn and a molecular weight of 260.45 g/mol. Its IUPAC name is bromozinc(1+);methyl 3-methanidylbutanoate.

Molecular Properties

Compound Namebromozinc(1+);methyl 3-methanidylbutanoate
PubChem CID155743188
Molecular FormulaC6H11BrO2Zn
Molecular Weight260.45 g/mol
Exact Mass257.92
IUPAC Namebromozinc(1+);methyl 3-methanidylbutanoate
SMILES[CH2-]C(C)CC(=O)OC.[Zn+]Br
InChIInChI=1S/C6H11O2.BrH.Zn/c1-5(2)4-6(7)8-3;;/h5H,1,4H2,2-3H3;1H;/q-1;;+2/p-1
InChIKeyIBBZSCBULXBDJT-UHFFFAOYSA-M
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.86
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

methyl 3,4-dimethylpentanoate
CID 554058
bromozinc(1+);methyl propanoate
CID 59343224
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
bromozinc(1+);methyl 2-methanidylpropanoate
CID 4304159
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3-bromo-3-fluoropropanoate
CID 57075525
methyl 3,3-dichloropropanoate
CID 522760
methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
CID 107753292

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);methyl 3-methanidylbutanoate?
The IUPAC name of bromozinc(1+);methyl 3-methanidylbutanoate (CID 155743188) is bromozinc(1+);methyl 3-methanidylbutanoate.
What is the SMILES notation for bromozinc(1+);methyl 3-methanidylbutanoate?
The canonical SMILES for bromozinc(1+);methyl 3-methanidylbutanoate is [CH2-]C(C)CC(=O)OC.[Zn+]Br.
What is the InChIKey of bromozinc(1+);methyl 3-methanidylbutanoate?
The InChIKey is IBBZSCBULXBDJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11O2.BrH.Zn/c1-5(2)4-6(7)8-3;;/h5H,1,4H2,2-3H3;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);methyl 3-methanidylbutanoate?
bromozinc(1+);methyl 3-methanidylbutanoate has a molecular weight of 260.45 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);methyl 3-methanidylbutanoate is sourced from PubChem (CID 155743188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).