5-chloro-3-methyl-4aH-quinazoline-2,4-dione

C9H7ClN2O2 — CID 72731713

IUPAC5-chloro-3-methyl-4aH-quinazoline-2,4-dione
SMILESCN1C(=O)N=C2C=CC=C(Cl)C2C1=O
InChIInChI=1S/C9H7ClN2O2/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4,7H,1H3
InChIKeyABYWRJONPMHNNN-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.33
Rot. Bonds

About 5-chloro-3-methyl-4aH-quinazoline-2,4-dione

5-chloro-3-methyl-4aH-quinazoline-2,4-dione (PubChem CID 72731713) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 5-chloro-3-methyl-4aH-quinazoline-2,4-dione.

Molecular Properties

Compound Name5-chloro-3-methyl-4aH-quinazoline-2,4-dione
PubChem CID72731713
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name5-chloro-3-methyl-4aH-quinazoline-2,4-dione
SMILESCN1C(=O)N=C2C=CC=C(Cl)C2C1=O
InChIInChI=1S/C9H7ClN2O2/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4,7H,1H3
InChIKeyABYWRJONPMHNNN-UHFFFAOYSA-N
XLogP1.33
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-4aH-quinazoline-2,4-dione?
The IUPAC name of 5-chloro-3-methyl-4aH-quinazoline-2,4-dione (CID 72731713) is 5-chloro-3-methyl-4aH-quinazoline-2,4-dione.
What is the SMILES notation for 5-chloro-3-methyl-4aH-quinazoline-2,4-dione?
The canonical SMILES for 5-chloro-3-methyl-4aH-quinazoline-2,4-dione is CN1C(=O)N=C2C=CC=C(Cl)C2C1=O.
What is the InChIKey of 5-chloro-3-methyl-4aH-quinazoline-2,4-dione?
The InChIKey is ABYWRJONPMHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4,7H,1H3.
What are the key properties of 5-chloro-3-methyl-4aH-quinazoline-2,4-dione?
5-chloro-3-methyl-4aH-quinazoline-2,4-dione has a molecular weight of 210.62 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-4aH-quinazoline-2,4-dione is sourced from PubChem (CID 72731713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).