2,3,4,4a-tetrahydroquinazolin-1-ium

C8H11N2+ — CID 173170322

IUPAC2,3,4,4a-tetrahydroquinazolin-1-ium
SMILESC1=CC2=[NH+]CNCC2C=C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,7,9H,5-6H2/p+1
InChIKeyVPSXAXOQXBQELJ-UHFFFAOYSA-O
MW135.19 g/mol
LogP-1.19
Rot. Bonds

About 2,3,4,4a-tetrahydroquinazolin-1-ium

2,3,4,4a-tetrahydroquinazolin-1-ium (PubChem CID 173170322) has the molecular formula C8H11N2+ and a molecular weight of 135.19 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydroquinazolin-1-ium.

Molecular Properties

Compound Name2,3,4,4a-tetrahydroquinazolin-1-ium
PubChem CID173170322
Molecular FormulaC8H11N2+
Molecular Weight135.19 g/mol
Exact Mass135.09
IUPAC Name2,3,4,4a-tetrahydroquinazolin-1-ium
SMILESC1=CC2=[NH+]CNCC2C=C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,7,9H,5-6H2/p+1
InChIKeyVPSXAXOQXBQELJ-UHFFFAOYSA-O
XLogP-1.19
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydroquinazolin-1-ium?
The IUPAC name of 2,3,4,4a-tetrahydroquinazolin-1-ium (CID 173170322) is 2,3,4,4a-tetrahydroquinazolin-1-ium.
What is the SMILES notation for 2,3,4,4a-tetrahydroquinazolin-1-ium?
The canonical SMILES for 2,3,4,4a-tetrahydroquinazolin-1-ium is C1=CC2=[NH+]CNCC2C=C1.
What is the InChIKey of 2,3,4,4a-tetrahydroquinazolin-1-ium?
The InChIKey is VPSXAXOQXBQELJ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2,3,4,4a-tetrahydroquinazolin-1-ium?
2,3,4,4a-tetrahydroquinazolin-1-ium has a molecular weight of 135.19 g/mol, XLogP of -1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydroquinazolin-1-ium is sourced from PubChem (CID 173170322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).