but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate

C10H13NO2 — CID 141267861

IUPACbut-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC#CCOC(=O)N1C=CCCC1
InChIInChI=1S/C10H13NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h5,7H,4,6,8-9H2,1H3
InChIKeyIFDLXPQKLDYMOM-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.76
Rot. Bonds1

About but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate

but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 141267861) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID141267861
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namebut-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC#CCOC(=O)N1C=CCCC1
InChIInChI=1S/C10H13NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h5,7H,4,6,8-9H2,1H3
InChIKeyIFDLXPQKLDYMOM-UHFFFAOYSA-N
XLogP1.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate (CID 141267861) is but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate is CC#CCOC(=O)N1C=CCCC1.
What is the InChIKey of but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IFDLXPQKLDYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h5,7H,4,6,8-9H2,1H3.
What are the key properties of but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate?
but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 141267861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).