7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one

C11H11ClN2O3 — CID 135589778

IUPAC7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one
SMILESCOc1cc2c(=O)[nH]cnc2cc1OCCCl
InChIInChI=1S/C11H11ClN2O3/c1-16-9-4-7-8(13-6-14-11(7)15)5-10(9)17-3-2-12/h4-6H,2-3H2,1H3,(H,13,14,15)
InChIKeyURVZDWUIQSCYNI-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.55
Rot. Bonds4

About 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one

7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one (PubChem CID 135589778) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one
PubChem CID135589778
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one
SMILESCOc1cc2c(=O)[nH]cnc2cc1OCCCl
InChIInChI=1S/C11H11ClN2O3/c1-16-9-4-7-8(13-6-14-11(7)15)5-10(9)17-3-2-12/h4-6H,2-3H2,1H3,(H,13,14,15)
InChIKeyURVZDWUIQSCYNI-UHFFFAOYSA-N
XLogP1.55
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one?
The IUPAC name of 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one (CID 135589778) is 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one.
What is the SMILES notation for 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one?
The canonical SMILES for 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one is COc1cc2c(=O)[nH]cnc2cc1OCCCl.
What is the InChIKey of 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one?
The InChIKey is URVZDWUIQSCYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-16-9-4-7-8(13-6-14-11(7)15)5-10(9)17-3-2-12/h4-6H,2-3H2,1H3,(H,13,14,15).
What are the key properties of 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one?
7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one has a molecular weight of 254.67 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135589778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).