2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one

C14H15ClN2O2 — CID 62823318

IUPAC2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CCl)n1CC1CCOC1
InChIInChI=1S/C14H15ClN2O2/c15-7-13-16-12-4-2-1-3-11(12)14(18)17(13)8-10-5-6-19-9-10/h1-4,10H,5-9H2
InChIKeyCSFIJMMCMYVLJO-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.17
Rot. Bonds3

About 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one

2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one (PubChem CID 62823318) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one
PubChem CID62823318
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CCl)n1CC1CCOC1
InChIInChI=1S/C14H15ClN2O2/c15-7-13-16-12-4-2-1-3-11(12)14(18)17(13)8-10-5-6-19-9-10/h1-4,10H,5-9H2
InChIKeyCSFIJMMCMYVLJO-UHFFFAOYSA-N
XLogP2.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.17
H-Bond Donors ≤ 50
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 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one (CID 62823318) is 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(CCl)n1CC1CCOC1.
What is the InChIKey of 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one?
The InChIKey is CSFIJMMCMYVLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-7-13-16-12-4-2-1-3-11(12)14(18)17(13)8-10-5-6-19-9-10/h1-4,10H,5-9H2.
What are the key properties of 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one?
2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one has a molecular weight of 278.74 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 62823318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).