2-(trichloromethyl)-4aH-quinazolin-4-one

C9H5Cl3N2O — CID 71650881

IUPAC2-(trichloromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(C(Cl)(Cl)Cl)N=C2C=CC=CC12
InChIInChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-5H
InChIKeyUFMOALABKKEJSZ-UHFFFAOYSA-N
MW263.51 g/mol
LogP2.48
Rot. Bonds

About 2-(trichloromethyl)-4aH-quinazolin-4-one

2-(trichloromethyl)-4aH-quinazolin-4-one (PubChem CID 71650881) has the molecular formula C9H5Cl3N2O and a molecular weight of 263.51 g/mol. Its IUPAC name is 2-(trichloromethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-(trichloromethyl)-4aH-quinazolin-4-one
PubChem CID71650881
Molecular FormulaC9H5Cl3N2O
Molecular Weight263.51 g/mol
Exact Mass261.95
IUPAC Name2-(trichloromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(C(Cl)(Cl)Cl)N=C2C=CC=CC12
InChIInChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-5H
InChIKeyUFMOALABKKEJSZ-UHFFFAOYSA-N
XLogP2.48
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5-iodo-4(4aH)-quinazolinone
CID 374002
2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
2,7-dichloro-6-fluoro-4aH-quinazolin-4-one
CID 72256640
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 77218590
6-fluoro-2-methyl-4aH-quinazolin-4-one
CID 91668361
6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059330
4aH-quinazolin-4-one
CID 57015225
2-methyl-4aH-quinazolin-4-one
CID 57310190
6-bromo-2-chloro-4aH-quinazolin-4-one
CID 71651008

Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethyl)-4aH-quinazolin-4-one?
The IUPAC name of 2-(trichloromethyl)-4aH-quinazolin-4-one (CID 71650881) is 2-(trichloromethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 2-(trichloromethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 2-(trichloromethyl)-4aH-quinazolin-4-one is O=C1N=C(C(Cl)(Cl)Cl)N=C2C=CC=CC12.
What is the InChIKey of 2-(trichloromethyl)-4aH-quinazolin-4-one?
The InChIKey is UFMOALABKKEJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-5H.
What are the key properties of 2-(trichloromethyl)-4aH-quinazolin-4-one?
2-(trichloromethyl)-4aH-quinazolin-4-one has a molecular weight of 263.51 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 71650881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).