7,8-dihydroquinazolin-3-ium

C8H9N2+ — CID 173071667

IUPAC7,8-dihydroquinazolin-3-ium
SMILESC1=Cc2c[nH+]cnc2CC1
InChIInChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,5-6H,2,4H2/p+1
InChIKeySBTGODGSUPACOH-UHFFFAOYSA-O
MW133.17 g/mol
LogP0.86
Rot. Bonds

About 7,8-dihydroquinazolin-3-ium

7,8-dihydroquinazolin-3-ium (PubChem CID 173071667) has the molecular formula C8H9N2+ and a molecular weight of 133.17 g/mol. Its IUPAC name is 7,8-dihydroquinazolin-3-ium.

Molecular Properties

Compound Name7,8-dihydroquinazolin-3-ium
PubChem CID173071667
Molecular FormulaC8H9N2+
Molecular Weight133.17 g/mol
Exact Mass133.08
IUPAC Name7,8-dihydroquinazolin-3-ium
SMILESC1=Cc2c[nH+]cnc2CC1
InChIInChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,5-6H,2,4H2/p+1
InChIKeySBTGODGSUPACOH-UHFFFAOYSA-O
XLogP0.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroquinazolin-3-ium?
The IUPAC name of 7,8-dihydroquinazolin-3-ium (CID 173071667) is 7,8-dihydroquinazolin-3-ium.
What is the SMILES notation for 7,8-dihydroquinazolin-3-ium?
The canonical SMILES for 7,8-dihydroquinazolin-3-ium is C1=Cc2c[nH+]cnc2CC1.
What is the InChIKey of 7,8-dihydroquinazolin-3-ium?
The InChIKey is SBTGODGSUPACOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,5-6H,2,4H2/p+1.
What are the key properties of 7,8-dihydroquinazolin-3-ium?
7,8-dihydroquinazolin-3-ium has a molecular weight of 133.17 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroquinazolin-3-ium is sourced from PubChem (CID 173071667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).