methyl 3-cyanoprop-2-ynoate

C5H3NO2 — CID 18936148

IUPACmethyl 3-cyanoprop-2-ynoate
SMILESCOC(=O)C#CC#N
InChIInChI=1S/C5H3NO2/c1-8-5(7)3-2-4-6/h1H3
InChIKeyNLQYMLGTNHPHKS-UHFFFAOYSA-N
MW109.08 g/mol
LogP-0.31
Rot. Bonds

About methyl 3-cyanoprop-2-ynoate

methyl 3-cyanoprop-2-ynoate (PubChem CID 18936148) has the molecular formula C5H3NO2 and a molecular weight of 109.08 g/mol. Its IUPAC name is methyl 3-cyanoprop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-cyanoprop-2-ynoate
PubChem CID18936148
Molecular FormulaC5H3NO2
Molecular Weight109.08 g/mol
Exact Mass109.02
IUPAC Namemethyl 3-cyanoprop-2-ynoate
SMILESCOC(=O)C#CC#N
InChIInChI=1S/C5H3NO2/c1-8-5(7)3-2-4-6/h1H3
InChIKeyNLQYMLGTNHPHKS-UHFFFAOYSA-N
XLogP-0.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.08
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyanoprop-2-ynoate?
The IUPAC name of methyl 3-cyanoprop-2-ynoate (CID 18936148) is methyl 3-cyanoprop-2-ynoate.
What is the SMILES notation for methyl 3-cyanoprop-2-ynoate?
The canonical SMILES for methyl 3-cyanoprop-2-ynoate is COC(=O)C#CC#N.
What is the InChIKey of methyl 3-cyanoprop-2-ynoate?
The InChIKey is NLQYMLGTNHPHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO2/c1-8-5(7)3-2-4-6/h1H3.
What are the key properties of methyl 3-cyanoprop-2-ynoate?
methyl 3-cyanoprop-2-ynoate has a molecular weight of 109.08 g/mol, XLogP of -0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyanoprop-2-ynoate is sourced from PubChem (CID 18936148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).