1-but-3-enyl-6-fluoroquinazolin-2-one

C12H11FN2O — CID 166453380

IUPAC1-but-3-enyl-6-fluoroquinazolin-2-one
SMILESC=CCCn1c(=O)ncc2cc(F)ccc21
InChIInChI=1S/C12H11FN2O/c1-2-3-6-15-11-5-4-10(13)7-9(11)8-14-12(15)16/h2,4-5,7-8H,1,3,6H2
InChIKeyFLDWJUMIIIMHIC-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.11
Rot. Bonds3

About 1-but-3-enyl-6-fluoroquinazolin-2-one

1-but-3-enyl-6-fluoroquinazolin-2-one (PubChem CID 166453380) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-but-3-enyl-6-fluoroquinazolin-2-one.

Molecular Properties

Compound Name1-but-3-enyl-6-fluoroquinazolin-2-one
PubChem CID166453380
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name1-but-3-enyl-6-fluoroquinazolin-2-one
SMILESC=CCCn1c(=O)ncc2cc(F)ccc21
InChIInChI=1S/C12H11FN2O/c1-2-3-6-15-11-5-4-10(13)7-9(11)8-14-12(15)16/h2,4-5,7-8H,1,3,6H2
InChIKeyFLDWJUMIIIMHIC-UHFFFAOYSA-N
XLogP2.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-6-fluoroquinazolin-2-one?
The IUPAC name of 1-but-3-enyl-6-fluoroquinazolin-2-one (CID 166453380) is 1-but-3-enyl-6-fluoroquinazolin-2-one.
What is the SMILES notation for 1-but-3-enyl-6-fluoroquinazolin-2-one?
The canonical SMILES for 1-but-3-enyl-6-fluoroquinazolin-2-one is C=CCCn1c(=O)ncc2cc(F)ccc21.
What is the InChIKey of 1-but-3-enyl-6-fluoroquinazolin-2-one?
The InChIKey is FLDWJUMIIIMHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-2-3-6-15-11-5-4-10(13)7-9(11)8-14-12(15)16/h2,4-5,7-8H,1,3,6H2.
What are the key properties of 1-but-3-enyl-6-fluoroquinazolin-2-one?
1-but-3-enyl-6-fluoroquinazolin-2-one has a molecular weight of 218.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-6-fluoroquinazolin-2-one is sourced from PubChem (CID 166453380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).