7H-quinazolin-1-ium 1-oxide

C8H7N2O+ — CID 123939932

IUPAC7H-quinazolin-1-ium 1-oxide
SMILESO=[N+]1C=NC=C2C=CCC=C21
InChIInChI=1S/C8H7N2O/c11-10-6-9-5-7-3-1-2-4-8(7)10/h1,3-6H,2H2/q+1
InChIKeyOOHGFAKRUSPIRM-UHFFFAOYSA-N
MW147.16 g/mol
LogP1.53
Rot. Bonds

About 7H-quinazolin-1-ium 1-oxide

7H-quinazolin-1-ium 1-oxide (PubChem CID 123939932) has the molecular formula C8H7N2O+ and a molecular weight of 147.16 g/mol. Its IUPAC name is 7H-quinazolin-1-ium 1-oxide.

Molecular Properties

Compound Name7H-quinazolin-1-ium 1-oxide
PubChem CID123939932
Molecular FormulaC8H7N2O+
Molecular Weight147.16 g/mol
Exact Mass147.06
IUPAC Name7H-quinazolin-1-ium 1-oxide
SMILESO=[N+]1C=NC=C2C=CCC=C21
InChIInChI=1S/C8H7N2O/c11-10-6-9-5-7-3-1-2-4-8(7)10/h1,3-6H,2H2/q+1
InChIKeyOOHGFAKRUSPIRM-UHFFFAOYSA-N
XLogP1.53
TPSA32.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 51.53
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-Oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide
CID 59944257
6,7-dihydro-5H-quinazolin-1-ium 1-oxide
CID 123681549
4-(1-Oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide
CID 2721946

Frequently Asked Questions

What is the IUPAC name of 7H-quinazolin-1-ium 1-oxide?
The IUPAC name of 7H-quinazolin-1-ium 1-oxide (CID 123939932) is 7H-quinazolin-1-ium 1-oxide.
What is the SMILES notation for 7H-quinazolin-1-ium 1-oxide?
The canonical SMILES for 7H-quinazolin-1-ium 1-oxide is O=[N+]1C=NC=C2C=CCC=C21.
What is the InChIKey of 7H-quinazolin-1-ium 1-oxide?
The InChIKey is OOHGFAKRUSPIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O/c11-10-6-9-5-7-3-1-2-4-8(7)10/h1,3-6H,2H2/q+1.
What are the key properties of 7H-quinazolin-1-ium 1-oxide?
7H-quinazolin-1-ium 1-oxide has a molecular weight of 147.16 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-quinazolin-1-ium 1-oxide is sourced from PubChem (CID 123939932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).