2-oxoquinazoline-1-carbaldehyde

C9H6N2O2 — CID 88691864

IUPAC2-oxoquinazoline-1-carbaldehyde
SMILESO=Cn1c(=O)ncc2ccccc21
InChIInChI=1S/C9H6N2O2/c12-6-11-8-4-2-1-3-7(8)5-10-9(11)13/h1-6H
InChIKeyVBWSVDJSRUBAHP-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.43
Rot. Bonds1

About 2-oxoquinazoline-1-carbaldehyde

2-oxoquinazoline-1-carbaldehyde (PubChem CID 88691864) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-oxoquinazoline-1-carbaldehyde.

Molecular Properties

Compound Name2-oxoquinazoline-1-carbaldehyde
PubChem CID88691864
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2-oxoquinazoline-1-carbaldehyde
SMILESO=Cn1c(=O)ncc2ccccc21
InChIInChI=1S/C9H6N2O2/c12-6-11-8-4-2-1-3-7(8)5-10-9(11)13/h1-6H
InChIKeyVBWSVDJSRUBAHP-UHFFFAOYSA-N
XLogP0.43
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxoquinazoline-1-carbaldehyde?
The IUPAC name of 2-oxoquinazoline-1-carbaldehyde (CID 88691864) is 2-oxoquinazoline-1-carbaldehyde.
What is the SMILES notation for 2-oxoquinazoline-1-carbaldehyde?
The canonical SMILES for 2-oxoquinazoline-1-carbaldehyde is O=Cn1c(=O)ncc2ccccc21.
What is the InChIKey of 2-oxoquinazoline-1-carbaldehyde?
The InChIKey is VBWSVDJSRUBAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-6-11-8-4-2-1-3-7(8)5-10-9(11)13/h1-6H.
What are the key properties of 2-oxoquinazoline-1-carbaldehyde?
2-oxoquinazoline-1-carbaldehyde has a molecular weight of 174.16 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoquinazoline-1-carbaldehyde is sourced from PubChem (CID 88691864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).