2-oxo-1H-quinazoline-6-carbaldehyde

C9H6N2O2 — CID 141113840

IUPAC2-oxo-1H-quinazoline-6-carbaldehyde
SMILESO=Cc1ccc2[nH]c(=O)ncc2c1
InChIInChI=1S/C9H6N2O2/c12-5-6-1-2-8-7(3-6)4-10-9(13)11-8/h1-5H,(H,10,11,13)
InChIKeySFTFQUBLRYNUNN-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.74
Rot. Bonds1

About 2-oxo-1H-quinazoline-6-carbaldehyde

2-oxo-1H-quinazoline-6-carbaldehyde (PubChem CID 141113840) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-oxo-1H-quinazoline-6-carbaldehyde.

Molecular Properties

Compound Name2-oxo-1H-quinazoline-6-carbaldehyde
PubChem CID141113840
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2-oxo-1H-quinazoline-6-carbaldehyde
SMILESO=Cc1ccc2[nH]c(=O)ncc2c1
InChIInChI=1S/C9H6N2O2/c12-5-6-1-2-8-7(3-6)4-10-9(13)11-8/h1-5H,(H,10,11,13)
InChIKeySFTFQUBLRYNUNN-UHFFFAOYSA-N
XLogP0.74
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-1H-quinazoline-6-carbaldehyde?
The IUPAC name of 2-oxo-1H-quinazoline-6-carbaldehyde (CID 141113840) is 2-oxo-1H-quinazoline-6-carbaldehyde.
What is the SMILES notation for 2-oxo-1H-quinazoline-6-carbaldehyde?
The canonical SMILES for 2-oxo-1H-quinazoline-6-carbaldehyde is O=Cc1ccc2[nH]c(=O)ncc2c1.
What is the InChIKey of 2-oxo-1H-quinazoline-6-carbaldehyde?
The InChIKey is SFTFQUBLRYNUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-5-6-1-2-8-7(3-6)4-10-9(13)11-8/h1-5H,(H,10,11,13).
What are the key properties of 2-oxo-1H-quinazoline-6-carbaldehyde?
2-oxo-1H-quinazoline-6-carbaldehyde has a molecular weight of 174.16 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1H-quinazoline-6-carbaldehyde is sourced from PubChem (CID 141113840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).