quinazoline-5-carbaldehyde

C9H6N2O — CID 19919699

IUPACquinazoline-5-carbaldehyde
SMILESO=Cc1cccc2ncncc12
InChIInChI=1S/C9H6N2O/c12-5-7-2-1-3-9-8(7)4-10-6-11-9/h1-6H
InChIKeyQEAFRGBHKFLHGU-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.44
Rot. Bonds1

About quinazoline-5-carbaldehyde

quinazoline-5-carbaldehyde (PubChem CID 19919699) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is quinazoline-5-carbaldehyde.

Molecular Properties

Compound Namequinazoline-5-carbaldehyde
PubChem CID19919699
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Namequinazoline-5-carbaldehyde
SMILESO=Cc1cccc2ncncc12
InChIInChI=1S/C9H6N2O/c12-5-7-2-1-3-9-8(7)4-10-6-11-9/h1-6H
InChIKeyQEAFRGBHKFLHGU-UHFFFAOYSA-N
XLogP1.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.44
H-Bond Donors ≤ 50
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 quinazoline-5-carbaldehyde?
The IUPAC name of quinazoline-5-carbaldehyde (CID 19919699) is quinazoline-5-carbaldehyde.
What is the SMILES notation for quinazoline-5-carbaldehyde?
The canonical SMILES for quinazoline-5-carbaldehyde is O=Cc1cccc2ncncc12.
What is the InChIKey of quinazoline-5-carbaldehyde?
The InChIKey is QEAFRGBHKFLHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c12-5-7-2-1-3-9-8(7)4-10-6-11-9/h1-6H.
What are the key properties of quinazoline-5-carbaldehyde?
quinazoline-5-carbaldehyde has a molecular weight of 158.16 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinazoline-5-carbaldehyde is sourced from PubChem (CID 19919699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).