3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one

C11H12N2O — CID 131005777

IUPAC3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESC#CCn1cnc2c(c1=O)CCCC2
InChIInChI=1S/C11H12N2O/c1-2-7-13-8-12-10-6-4-3-5-9(10)11(13)14/h1,8H,3-7H2
InChIKeyCYXVDAXYQPUKSJ-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.76
Rot. Bonds1

About 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one

3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 131005777) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID131005777
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESC#CCn1cnc2c(c1=O)CCCC2
InChIInChI=1S/C11H12N2O/c1-2-7-13-8-12-10-6-4-3-5-9(10)11(13)14/h1,8H,3-7H2
InChIKeyCYXVDAXYQPUKSJ-UHFFFAOYSA-N
XLogP0.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.76
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-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one (CID 131005777) is 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one is C#CCn1cnc2c(c1=O)CCCC2.
What is the InChIKey of 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is CYXVDAXYQPUKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-7-13-8-12-10-6-4-3-5-9(10)11(13)14/h1,8H,3-7H2.
What are the key properties of 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one?
3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 188.23 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 131005777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).