methyl 3-(aziridin-1-yl)-2-cyanopropanoate

C7H10N2O2 — CID 57033224

IUPACmethyl 3-(aziridin-1-yl)-2-cyanopropanoate
SMILESCOC(=O)C(C#N)CN1CC1
InChIInChI=1S/C7H10N2O2/c1-11-7(10)6(4-8)5-9-2-3-9/h6H,2-3,5H2,1H3
InChIKeyVJDJEVCIVFOKHQ-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.39
Rot. Bonds3

About methyl 3-(aziridin-1-yl)-2-cyanopropanoate

methyl 3-(aziridin-1-yl)-2-cyanopropanoate (PubChem CID 57033224) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is methyl 3-(aziridin-1-yl)-2-cyanopropanoate.

Molecular Properties

Compound Namemethyl 3-(aziridin-1-yl)-2-cyanopropanoate
PubChem CID57033224
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Namemethyl 3-(aziridin-1-yl)-2-cyanopropanoate
SMILESCOC(=O)C(C#N)CN1CC1
InChIInChI=1S/C7H10N2O2/c1-11-7(10)6(4-8)5-9-2-3-9/h6H,2-3,5H2,1H3
InChIKeyVJDJEVCIVFOKHQ-UHFFFAOYSA-N
XLogP-0.39
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-methoxypropanoate
CID 88578090
potassium 2-cyano-3-methoxy-3-oxopropan-1-olate
CID 21344726
methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate
CID 129433831
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
CID 117242456
methyl 5-bromo-2-cyanopentanoate
CID 101369397
methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
CID 117242458
methyl 2-methyl-3-(4-silylpiperazin-1-yl)propanoate
CID 154186971
methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
CID 81098657
methyl 2-cyanohept-6-ynoate
CID 15179027
methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate
CID 107876953

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aziridin-1-yl)-2-cyanopropanoate?
The IUPAC name of methyl 3-(aziridin-1-yl)-2-cyanopropanoate (CID 57033224) is methyl 3-(aziridin-1-yl)-2-cyanopropanoate.
What is the SMILES notation for methyl 3-(aziridin-1-yl)-2-cyanopropanoate?
The canonical SMILES for methyl 3-(aziridin-1-yl)-2-cyanopropanoate is COC(=O)C(C#N)CN1CC1.
What is the InChIKey of methyl 3-(aziridin-1-yl)-2-cyanopropanoate?
The InChIKey is VJDJEVCIVFOKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-11-7(10)6(4-8)5-9-2-3-9/h6H,2-3,5H2,1H3.
What are the key properties of methyl 3-(aziridin-1-yl)-2-cyanopropanoate?
methyl 3-(aziridin-1-yl)-2-cyanopropanoate has a molecular weight of 154.17 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aziridin-1-yl)-2-cyanopropanoate is sourced from PubChem (CID 57033224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).