2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one

C11H11ClN2O3 — CID 74873436

IUPAC2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one
SMILESCOC1=CC2=NC(CCl)=NC(=O)C2=CC1OC
InChIInChI=1S/C11H11ClN2O3/c1-16-8-3-6-7(4-9(8)17-2)13-10(5-12)14-11(6)15/h3-4,8H,5H2,1-2H3
InChIKeyGTRLYWRFPHILAJ-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.09
Rot. Bonds3

About 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one

2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one (PubChem CID 74873436) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one
PubChem CID74873436
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one
SMILESCOC1=CC2=NC(CCl)=NC(=O)C2=CC1OC
InChIInChI=1S/C11H11ClN2O3/c1-16-8-3-6-7(4-9(8)17-2)13-10(5-12)14-11(6)15/h3-4,8H,5H2,1-2H3
InChIKeyGTRLYWRFPHILAJ-UHFFFAOYSA-N
XLogP1.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-(trifluoromethyl)-6H-quinazolin-4-one
CID 73338746
5,6-dimethoxy-6H-quinazolin-4-one
CID 72741422
2-chloro-6-methoxy-6H-quinazolin-4-one
CID 73300459
2-chloro-6,7-dimethoxy-5-methyl-6H-quinazolin-4-one
CID 75990498
2-amino-6,7-dimethoxy-6H-quinazolin-4-one
CID 76845143
2-chloro-6,7-dimethoxy-6H-quinazolin-4-one
CID 76845186
6,7-dimethoxy-2-methyl-6H-quinazolin-4-one
CID 78170554
7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxy-6H-quinazolin-4-one
CID 156595191

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one (CID 74873436) is 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one is COC1=CC2=NC(CCl)=NC(=O)C2=CC1OC.
What is the InChIKey of 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one?
The InChIKey is GTRLYWRFPHILAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-16-8-3-6-7(4-9(8)17-2)13-10(5-12)14-11(6)15/h3-4,8H,5H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one?
2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one has a molecular weight of 254.67 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-dimethoxy-6H-quinazolin-4-one is sourced from PubChem (CID 74873436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).