methyl 3-pyridin-2-ylprop-2-ynoate

C9H7NO2 — CID 4604441

IUPACmethyl 3-pyridin-2-ylprop-2-ynoate
SMILESCOC(=O)C#Cc1ccccn1
InChIInChI=1S/C9H7NO2/c1-12-9(11)6-5-8-4-2-3-7-10-8/h2-4,7H,1H3
InChIKeyFZFHTWMHKXJIKR-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.61
Rot. Bonds

About methyl 3-pyridin-2-ylprop-2-ynoate

methyl 3-pyridin-2-ylprop-2-ynoate (PubChem CID 4604441) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl 3-pyridin-2-ylprop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-pyridin-2-ylprop-2-ynoate
PubChem CID4604441
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Namemethyl 3-pyridin-2-ylprop-2-ynoate
SMILESCOC(=O)C#Cc1ccccn1
InChIInChI=1S/C9H7NO2/c1-12-9(11)6-5-8-4-2-3-7-10-8/h2-4,7H,1H3
InChIKeyFZFHTWMHKXJIKR-UHFFFAOYSA-N
XLogP0.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-2-ylprop-2-ynoate?
The IUPAC name of methyl 3-pyridin-2-ylprop-2-ynoate (CID 4604441) is methyl 3-pyridin-2-ylprop-2-ynoate.
What is the SMILES notation for methyl 3-pyridin-2-ylprop-2-ynoate?
The canonical SMILES for methyl 3-pyridin-2-ylprop-2-ynoate is COC(=O)C#Cc1ccccn1.
What is the InChIKey of methyl 3-pyridin-2-ylprop-2-ynoate?
The InChIKey is FZFHTWMHKXJIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-12-9(11)6-5-8-4-2-3-7-10-8/h2-4,7H,1H3.
What are the key properties of methyl 3-pyridin-2-ylprop-2-ynoate?
methyl 3-pyridin-2-ylprop-2-ynoate has a molecular weight of 161.16 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyridin-2-ylprop-2-ynoate is sourced from PubChem (CID 4604441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).