but-2-ynyl 2H-pyridine-1-carboxylate

C10H11NO2 — CID 141267829

IUPACbut-2-ynyl 2H-pyridine-1-carboxylate
SMILESCC#CCOC(=O)N1C=CC=CC1
InChIInChI=1S/C10H11NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h4-7H,8-9H2,1H3
InChIKeyWGEYTAKIYORIFS-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.53
Rot. Bonds1

About but-2-ynyl 2H-pyridine-1-carboxylate

but-2-ynyl 2H-pyridine-1-carboxylate (PubChem CID 141267829) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is but-2-ynyl 2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 2H-pyridine-1-carboxylate
PubChem CID141267829
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namebut-2-ynyl 2H-pyridine-1-carboxylate
SMILESCC#CCOC(=O)N1C=CC=CC1
InChIInChI=1S/C10H11NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h4-7H,8-9H2,1H3
InChIKeyWGEYTAKIYORIFS-UHFFFAOYSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1H-azepine-1-carboxylate
CID 564215
Methyl pyridine-1(2H)-carboxylate
CID 11007981
Ethyl pyridine-1(2H)-carboxylate
CID 12371301
tert-Butyl pyridine-1(2H)-carboxylate
CID 15730582
propan-2-yl 2H-pyridine-1-carboxylate
CID 69643800
2-fluoroethyl 2H-pyridine-1-carboxylate
CID 149889095
Azacyclotrideca-2,4,6,8,10,12-hexaene-1-carboxylic acid, ethyl ester
CID 12242084
Ethyl 1-azacycloheptadeca-2,4,6,8,10,12,14,16-octaene-1-carboxylate
CID 12399920
2,2,2-trifluoroethyl 2H-pyridine-1-carboxylate
CID 150597480
2-Methyl-N-ethoxycarbonyl-1H-azepine
CID 571835
pent-4-enyl 2H-pyridine-1-carboxylate
CID 10607813
Fzhinkjawrrfkg-uhfffaoysa-
CID 10678914

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 2H-pyridine-1-carboxylate?
The IUPAC name of but-2-ynyl 2H-pyridine-1-carboxylate (CID 141267829) is but-2-ynyl 2H-pyridine-1-carboxylate.
What is the SMILES notation for but-2-ynyl 2H-pyridine-1-carboxylate?
The canonical SMILES for but-2-ynyl 2H-pyridine-1-carboxylate is CC#CCOC(=O)N1C=CC=CC1.
What is the InChIKey of but-2-ynyl 2H-pyridine-1-carboxylate?
The InChIKey is WGEYTAKIYORIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h4-7H,8-9H2,1H3.
What are the key properties of but-2-ynyl 2H-pyridine-1-carboxylate?
but-2-ynyl 2H-pyridine-1-carboxylate has a molecular weight of 177.20 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 2H-pyridine-1-carboxylate is sourced from PubChem (CID 141267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).