(2-cyanoacetyl) 2-methylpropanoate

C7H9NO3 — CID 20849919

IUPAC(2-cyanoacetyl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(=O)CC#N
InChIInChI=1S/C7H9NO3/c1-5(2)7(10)11-6(9)3-4-8/h5H,3H2,1-2H3
InChIKeyMTLDPFPJJMRVMM-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.63
Rot. Bonds2

About (2-cyanoacetyl) 2-methylpropanoate

(2-cyanoacetyl) 2-methylpropanoate (PubChem CID 20849919) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (2-cyanoacetyl) 2-methylpropanoate.

Molecular Properties

Compound Name(2-cyanoacetyl) 2-methylpropanoate
PubChem CID20849919
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(2-cyanoacetyl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(=O)CC#N
InChIInChI=1S/C7H9NO3/c1-5(2)7(10)11-6(9)3-4-8/h5H,3H2,1-2H3
InChIKeyMTLDPFPJJMRVMM-UHFFFAOYSA-N
XLogP0.63
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
2-methylpropanoyl 3-aminobutanoate
CID 174497316
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842
ethyl 2-cyanoacetate;propanedinitrile
CID 175044548
2,2-dimethylpropyl 2-cyanoacetate
CID 19389183
2-cyanopropanoic acid;methyl 2-cyanoacetate
CID 159342231
(carbamoylamino) 2-cyanoacetate
CID 57275563
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215
(2-phenylacetyl) 2-cyanoacetate
CID 162512622
2,2-dicyanoethyl 2-methylpropanoate
CID 167103926
1-cyclohexylethyl 2-cyanoacetate
CID 151690528
(2-cyanoacetyl) benzoate
CID 91061587

Frequently Asked Questions

What is the IUPAC name of (2-cyanoacetyl) 2-methylpropanoate?
The IUPAC name of (2-cyanoacetyl) 2-methylpropanoate (CID 20849919) is (2-cyanoacetyl) 2-methylpropanoate.
What is the SMILES notation for (2-cyanoacetyl) 2-methylpropanoate?
The canonical SMILES for (2-cyanoacetyl) 2-methylpropanoate is CC(C)C(=O)OC(=O)CC#N.
What is the InChIKey of (2-cyanoacetyl) 2-methylpropanoate?
The InChIKey is MTLDPFPJJMRVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-5(2)7(10)11-6(9)3-4-8/h5H,3H2,1-2H3.
What are the key properties of (2-cyanoacetyl) 2-methylpropanoate?
(2-cyanoacetyl) 2-methylpropanoate has a molecular weight of 155.15 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanoacetyl) 2-methylpropanoate is sourced from PubChem (CID 20849919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).