1-butoxy-3-methylisoquinoline-4-carbonitrile

C15H16N2O — CID 127029705

IUPAC1-butoxy-3-methylisoquinoline-4-carbonitrile
SMILESCCCCOc1nc(C)c(C#N)c2ccccc12
InChIInChI=1S/C15H16N2O/c1-3-4-9-18-15-13-8-6-5-7-12(13)14(10-16)11(2)17-15/h5-8H,3-4,9H2,1-2H3
InChIKeyWOTMWNJLZUQBFM-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.59
Rot. Bonds4

About 1-butoxy-3-methylisoquinoline-4-carbonitrile

1-butoxy-3-methylisoquinoline-4-carbonitrile (PubChem CID 127029705) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-butoxy-3-methylisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-butoxy-3-methylisoquinoline-4-carbonitrile
PubChem CID127029705
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name1-butoxy-3-methylisoquinoline-4-carbonitrile
SMILESCCCCOc1nc(C)c(C#N)c2ccccc12
InChIInChI=1S/C15H16N2O/c1-3-4-9-18-15-13-8-6-5-7-12(13)14(10-16)11(2)17-15/h5-8H,3-4,9H2,1-2H3
InChIKeyWOTMWNJLZUQBFM-UHFFFAOYSA-N
XLogP3.59
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.59
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 1-butoxy-3-methylisoquinoline-4-carbonitrile?
The IUPAC name of 1-butoxy-3-methylisoquinoline-4-carbonitrile (CID 127029705) is 1-butoxy-3-methylisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-butoxy-3-methylisoquinoline-4-carbonitrile?
The canonical SMILES for 1-butoxy-3-methylisoquinoline-4-carbonitrile is CCCCOc1nc(C)c(C#N)c2ccccc12.
What is the InChIKey of 1-butoxy-3-methylisoquinoline-4-carbonitrile?
The InChIKey is WOTMWNJLZUQBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-3-4-9-18-15-13-8-6-5-7-12(13)14(10-16)11(2)17-15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-butoxy-3-methylisoquinoline-4-carbonitrile?
1-butoxy-3-methylisoquinoline-4-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methylisoquinoline-4-carbonitrile is sourced from PubChem (CID 127029705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).