but-3-enyl 2H-pyridine-1-carboxylate

C10H13NO2 — CID 10678914

IUPACbut-3-enyl 2H-pyridine-1-carboxylate
SMILESC=CCCOC(=O)N1C=CC=CC1
InChIInChI=1S/C10H13NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h2,4-7H,1,3,8-9H2
InChIKeyFZHINKJAWRRFKG-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.08
Rot. Bonds3

About but-3-enyl 2H-pyridine-1-carboxylate

but-3-enyl 2H-pyridine-1-carboxylate (PubChem CID 10678914) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is but-3-enyl 2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 2H-pyridine-1-carboxylate
PubChem CID10678914
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namebut-3-enyl 2H-pyridine-1-carboxylate
SMILESC=CCCOC(=O)N1C=CC=CC1
InChIInChI=1S/C10H13NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h2,4-7H,1,3,8-9H2
InChIKeyFZHINKJAWRRFKG-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1(4H)-pyridinecarboxylic acid, ethyl ester
CID 643367
Ethyl pyridine-1(2H)-carboxylate
CID 12371301
propan-2-yl 2H-pyridine-1-carboxylate
CID 69643800
2-fluoroethyl 2H-pyridine-1-carboxylate
CID 149889095
ethenyl 2-methyl-2H-pyridine-1-carboxylate
CID 134986100
2,2,2-trifluoroethyl 2H-pyridine-1-carboxylate
CID 150597480
ethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 354976
pent-4-enyl 2H-pyridine-1-carboxylate
CID 10607813
ethyl 2-methyl-2H-pyridine-1-carboxylate
CID 12955680
ethyl 2-ethyl-2H-pyridine-1-carboxylate
CID 12955681
ethyl 2,4-dimethyl-2H-pyridine-1-carboxylate
CID 13415533
propyl 4H-pyridine-1-carboxylate
CID 17998218

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2H-pyridine-1-carboxylate?
The IUPAC name of but-3-enyl 2H-pyridine-1-carboxylate (CID 10678914) is but-3-enyl 2H-pyridine-1-carboxylate.
What is the SMILES notation for but-3-enyl 2H-pyridine-1-carboxylate?
The canonical SMILES for but-3-enyl 2H-pyridine-1-carboxylate is C=CCCOC(=O)N1C=CC=CC1.
What is the InChIKey of but-3-enyl 2H-pyridine-1-carboxylate?
The InChIKey is FZHINKJAWRRFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h2,4-7H,1,3,8-9H2.
What are the key properties of but-3-enyl 2H-pyridine-1-carboxylate?
but-3-enyl 2H-pyridine-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2H-pyridine-1-carboxylate is sourced from PubChem (CID 10678914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).