3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one

C17H20N2O — CID 25264806

IUPAC3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one
SMILESCCCn1nc(C#CC(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C17H20N2O/c1-5-12-19-15-9-7-6-8-13(15)16(20)14(18-19)10-11-17(2,3)4/h6-9H,5,12H2,1-4H3
InChIKeyGHEMTBCZDVWYFW-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.20
Rot. Bonds2

About 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one

3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one (PubChem CID 25264806) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one
PubChem CID25264806
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one
SMILESCCCn1nc(C#CC(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C17H20N2O/c1-5-12-19-15-9-7-6-8-13(15)16(20)14(18-19)10-11-17(2,3)4/h6-9H,5,12H2,1-4H3
InChIKeyGHEMTBCZDVWYFW-UHFFFAOYSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one (CID 25264806) is 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one is CCCn1nc(C#CC(C)(C)C)c(=O)c2ccccc21.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one?
The InChIKey is GHEMTBCZDVWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-5-12-19-15-9-7-6-8-13(15)16(20)14(18-19)10-11-17(2,3)4/h6-9H,5,12H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one?
3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one has a molecular weight of 268.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)-1-propylcinnolin-4-one is sourced from PubChem (CID 25264806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).