6,7-dihydro-5H-quinazolin-1-ium 1-oxide

C8H9N2O+ — CID 123681549

IUPAC6,7-dihydro-5H-quinazolin-1-ium 1-oxide
SMILESO=[N+]1C=NC=C2CCCC=C21
InChIInChI=1S/C8H9N2O/c11-10-6-9-5-7-3-1-2-4-8(7)10/h4-6H,1-3H2/q+1
InChIKeyWHVKEFXJHARRDR-UHFFFAOYSA-N
MW149.17 g/mol
LogP1.76
Rot. Bonds

About 6,7-dihydro-5H-quinazolin-1-ium 1-oxide

6,7-dihydro-5H-quinazolin-1-ium 1-oxide (PubChem CID 123681549) has the molecular formula C8H9N2O+ and a molecular weight of 149.17 g/mol. Its IUPAC name is 6,7-dihydro-5H-quinazolin-1-ium 1-oxide.

Molecular Properties

Compound Name6,7-dihydro-5H-quinazolin-1-ium 1-oxide
PubChem CID123681549
Molecular FormulaC8H9N2O+
Molecular Weight149.17 g/mol
Exact Mass149.07
IUPAC Name6,7-dihydro-5H-quinazolin-1-ium 1-oxide
SMILESO=[N+]1C=NC=C2CCCC=C21
InChIInChI=1S/C8H9N2O/c11-10-6-9-5-7-3-1-2-4-8(7)10/h4-6H,1-3H2/q+1
InChIKeyWHVKEFXJHARRDR-UHFFFAOYSA-N
XLogP1.76
TPSA32.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-6,7-dihydro-5H-quinazolin-3-ium-5-ide
CID 88884589
1,3-dimethyl-6,7-dihydro-5H-quinazolin-3-ium-5-ide;ethane
CID 91231787
7H-quinazolin-1-ium 1-oxide
CID 123939932
1,3-dimethyl-6,7-dihydro-5H-quinazolin-3-ium
CID 88884590
1,5,6,7-Tetrahydroquinazoline
CID 173071779

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-quinazolin-1-ium 1-oxide?
The IUPAC name of 6,7-dihydro-5H-quinazolin-1-ium 1-oxide (CID 123681549) is 6,7-dihydro-5H-quinazolin-1-ium 1-oxide.
What is the SMILES notation for 6,7-dihydro-5H-quinazolin-1-ium 1-oxide?
The canonical SMILES for 6,7-dihydro-5H-quinazolin-1-ium 1-oxide is O=[N+]1C=NC=C2CCCC=C21.
What is the InChIKey of 6,7-dihydro-5H-quinazolin-1-ium 1-oxide?
The InChIKey is WHVKEFXJHARRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N2O/c11-10-6-9-5-7-3-1-2-4-8(7)10/h4-6H,1-3H2/q+1.
What are the key properties of 6,7-dihydro-5H-quinazolin-1-ium 1-oxide?
6,7-dihydro-5H-quinazolin-1-ium 1-oxide has a molecular weight of 149.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-quinazolin-1-ium 1-oxide is sourced from PubChem (CID 123681549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).