3-(2-chloroethyl)-4aH-quinazoline-2,4-dione

C10H9ClN2O2 — CID 71650918

IUPAC3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
SMILESO=C1N=C2C=CC=CC2C(=O)N1CCCl
InChIInChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4,7H,5-6H2
InChIKeyAVTGEWUBMHDDJM-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.37
Rot. Bonds2

About 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione

3-(2-chloroethyl)-4aH-quinazoline-2,4-dione (PubChem CID 71650918) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
PubChem CID71650918
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
SMILESO=C1N=C2C=CC=CC2C(=O)N1CCCl
InChIInChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4,7H,5-6H2
InChIKeyAVTGEWUBMHDDJM-UHFFFAOYSA-N
XLogP1.37
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione?
The IUPAC name of 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione (CID 71650918) is 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione.
What is the SMILES notation for 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione?
The canonical SMILES for 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione is O=C1N=C2C=CC=CC2C(=O)N1CCCl.
What is the InChIKey of 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione?
The InChIKey is AVTGEWUBMHDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4,7H,5-6H2.
What are the key properties of 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione?
3-(2-chloroethyl)-4aH-quinazoline-2,4-dione has a molecular weight of 224.65 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-4aH-quinazoline-2,4-dione is sourced from PubChem (CID 71650918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).