butyl isoquinoline-4-carboxylate

C14H15NO2 — CID 135017771

IUPACbutyl isoquinoline-4-carboxylate
SMILESCCCCOC(=O)c1cncc2ccccc12
InChIInChI=1S/C14H15NO2/c1-2-3-8-17-14(16)13-10-15-9-11-6-4-5-7-12(11)13/h4-7,9-10H,2-3,8H2,1H3
InChIKeyFAMMLGJOZWWCAB-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.19
Rot. Bonds4

About butyl isoquinoline-4-carboxylate

butyl isoquinoline-4-carboxylate (PubChem CID 135017771) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is butyl isoquinoline-4-carboxylate.

Molecular Properties

Compound Namebutyl isoquinoline-4-carboxylate
PubChem CID135017771
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namebutyl isoquinoline-4-carboxylate
SMILESCCCCOC(=O)c1cncc2ccccc12
InChIInChI=1S/C14H15NO2/c1-2-3-8-17-14(16)13-10-15-9-11-6-4-5-7-12(11)13/h4-7,9-10H,2-3,8H2,1H3
InChIKeyFAMMLGJOZWWCAB-UHFFFAOYSA-N
XLogP3.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 isoquinoline-4-carboxylate?
The IUPAC name of butyl isoquinoline-4-carboxylate (CID 135017771) is butyl isoquinoline-4-carboxylate.
What is the SMILES notation for butyl isoquinoline-4-carboxylate?
The canonical SMILES for butyl isoquinoline-4-carboxylate is CCCCOC(=O)c1cncc2ccccc12.
What is the InChIKey of butyl isoquinoline-4-carboxylate?
The InChIKey is FAMMLGJOZWWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-3-8-17-14(16)13-10-15-9-11-6-4-5-7-12(11)13/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of butyl isoquinoline-4-carboxylate?
butyl isoquinoline-4-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl isoquinoline-4-carboxylate is sourced from PubChem (CID 135017771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).