butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate

C16H13F3N2O3 — CID 67110252

IUPACbutyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C#N)c2cc(C(F)(F)F)ccc2c1O
InChIInChI=1S/C16H13F3N2O3/c1-2-3-6-24-15(23)13-14(22)10-5-4-9(16(17,18)19)7-11(10)12(8-20)21-13/h4-5,7,22H,2-3,6H2,1H3
InChIKeyGZDMNQTZXOXEIE-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.79
Rot. Bonds4

About butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate

butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate (PubChem CID 67110252) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate
PubChem CID67110252
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namebutyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C#N)c2cc(C(F)(F)F)ccc2c1O
InChIInChI=1S/C16H13F3N2O3/c1-2-3-6-24-15(23)13-14(22)10-5-4-9(16(17,18)19)7-11(10)12(8-20)21-13/h4-5,7,22H,2-3,6H2,1H3
InChIKeyGZDMNQTZXOXEIE-UHFFFAOYSA-N
XLogP3.79
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate?
The IUPAC name of butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate (CID 67110252) is butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate is CCCCOC(=O)c1nc(C#N)c2cc(C(F)(F)F)ccc2c1O.
What is the InChIKey of butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate?
The InChIKey is GZDMNQTZXOXEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-2-3-6-24-15(23)13-14(22)10-5-4-9(16(17,18)19)7-11(10)12(8-20)21-13/h4-5,7,22H,2-3,6H2,1H3.
What are the key properties of butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate?
butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate has a molecular weight of 338.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 67110252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).