2,3,4,4a-tetrahydroquinazoline

C8H10N2 — CID 20531185

IUPAC2,3,4,4a-tetrahydroquinazoline
SMILESC1=CC2=NCNCC2C=C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,7,9H,5-6H2
InChIKeyVPSXAXOQXBQELJ-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.73
Rot. Bonds

About 2,3,4,4a-tetrahydroquinazoline

2,3,4,4a-tetrahydroquinazoline (PubChem CID 20531185) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydroquinazoline.

Molecular Properties

Compound Name2,3,4,4a-tetrahydroquinazoline
PubChem CID20531185
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name2,3,4,4a-tetrahydroquinazoline
SMILESC1=CC2=NCNCC2C=C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,7,9H,5-6H2
InChIKeyVPSXAXOQXBQELJ-UHFFFAOYSA-N
XLogP0.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydroquinazoline?
The IUPAC name of 2,3,4,4a-tetrahydroquinazoline (CID 20531185) is 2,3,4,4a-tetrahydroquinazoline.
What is the SMILES notation for 2,3,4,4a-tetrahydroquinazoline?
The canonical SMILES for 2,3,4,4a-tetrahydroquinazoline is C1=CC2=NCNCC2C=C1.
What is the InChIKey of 2,3,4,4a-tetrahydroquinazoline?
The InChIKey is VPSXAXOQXBQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,7,9H,5-6H2.
What are the key properties of 2,3,4,4a-tetrahydroquinazoline?
2,3,4,4a-tetrahydroquinazoline has a molecular weight of 134.18 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydroquinazoline is sourced from PubChem (CID 20531185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).