butyl 2H-pyridine-1-carboxylate

C10H15NO2 — CID 67412830

IUPACbutyl 2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1C=CC=CC1
InChIInChI=1S/C10H15NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h4-7H,2-3,8-9H2,1H3
InChIKeyJIXADIGVFXPUKY-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.31
Rot. Bonds3

About butyl 2H-pyridine-1-carboxylate

butyl 2H-pyridine-1-carboxylate (PubChem CID 67412830) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is butyl 2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2H-pyridine-1-carboxylate
PubChem CID67412830
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namebutyl 2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1C=CC=CC1
InChIInChI=1S/C10H15NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h4-7H,2-3,8-9H2,1H3
InChIKeyJIXADIGVFXPUKY-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2H-pyridine-1-carboxylate?
The IUPAC name of butyl 2H-pyridine-1-carboxylate (CID 67412830) is butyl 2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 2H-pyridine-1-carboxylate is CCCCOC(=O)N1C=CC=CC1.
What is the InChIKey of butyl 2H-pyridine-1-carboxylate?
The InChIKey is JIXADIGVFXPUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of butyl 2H-pyridine-1-carboxylate?
butyl 2H-pyridine-1-carboxylate has a molecular weight of 181.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2H-pyridine-1-carboxylate is sourced from PubChem (CID 67412830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).