methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate

C12H17NO2 — CID 15984984

IUPACmethyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC#CCCCC1=CN(C(=O)OC)CCC1
InChIInChI=1S/C12H17NO2/c1-3-4-5-7-11-8-6-9-13(10-11)12(14)15-2/h1,10H,4-9H2,2H3
InChIKeyHJSQFDZZAUQXBI-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.54
Rot. Bonds3

About methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate

methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 15984984) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID15984984
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC#CCCCC1=CN(C(=O)OC)CCC1
InChIInChI=1S/C12H17NO2/c1-3-4-5-7-11-8-6-9-13(10-11)12(14)15-2/h1,10H,4-9H2,2H3
InChIKeyHJSQFDZZAUQXBI-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 15984984) is methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate is C#CCCCC1=CN(C(=O)OC)CCC1.
What is the InChIKey of methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HJSQFDZZAUQXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-5-7-11-8-6-9-13(10-11)12(14)15-2/h1,10H,4-9H2,2H3.
What are the key properties of methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 15984984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).