methyl 5-bromo-2-cyanopentanoate

C7H10BrNO2 — CID 101369397

IUPACmethyl 5-bromo-2-cyanopentanoate
SMILESCOC(=O)C(C#N)CCCBr
InChIInChI=1S/C7H10BrNO2/c1-11-7(10)6(5-9)3-2-4-8/h6H,2-4H2,1H3
InChIKeyGFJUUWOVEGWZBC-UHFFFAOYSA-N
MW220.07 g/mol
LogP1.47
Rot. Bonds4

About methyl 5-bromo-2-cyanopentanoate

methyl 5-bromo-2-cyanopentanoate (PubChem CID 101369397) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is methyl 5-bromo-2-cyanopentanoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-cyanopentanoate
PubChem CID101369397
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Namemethyl 5-bromo-2-cyanopentanoate
SMILESCOC(=O)C(C#N)CCCBr
InChIInChI=1S/C7H10BrNO2/c1-11-7(10)6(5-9)3-2-4-8/h6H,2-4H2,1H3
InChIKeyGFJUUWOVEGWZBC-UHFFFAOYSA-N
XLogP1.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-cyano-3-methoxypropanoate
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potassium 2-cyano-3-methoxy-3-oxopropan-1-olate
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methyl 2-cyano-5-phenylmethoxypentanoate
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methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 156849952
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
methyl 3-(aziridin-1-yl)-2-cyanopropanoate
CID 57033224
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793
methyl 2-cyanopentaneperoxoate
CID 21263469

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-cyanopentanoate?
The IUPAC name of methyl 5-bromo-2-cyanopentanoate (CID 101369397) is methyl 5-bromo-2-cyanopentanoate.
What is the SMILES notation for methyl 5-bromo-2-cyanopentanoate?
The canonical SMILES for methyl 5-bromo-2-cyanopentanoate is COC(=O)C(C#N)CCCBr.
What is the InChIKey of methyl 5-bromo-2-cyanopentanoate?
The InChIKey is GFJUUWOVEGWZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO2/c1-11-7(10)6(5-9)3-2-4-8/h6H,2-4H2,1H3.
What are the key properties of methyl 5-bromo-2-cyanopentanoate?
methyl 5-bromo-2-cyanopentanoate has a molecular weight of 220.07 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-cyanopentanoate is sourced from PubChem (CID 101369397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).