3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one

C16H12N2O3 — CID 6459330

IUPAC3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3/c19-16-12-3-1-2-4-13(12)17-9-18(16)8-11-5-6-14-15(7-11)21-10-20-14/h1-7,9H,8,10H2
InChIKeyGZLYEUGKUBFYKQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.17
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one (PubChem CID 6459330) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one
PubChem CID6459330
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3/c19-16-12-3-1-2-4-13(12)17-9-18(16)8-11-5-6-14-15(7-11)21-10-20-14/h1-7,9H,8,10H2
InChIKeyGZLYEUGKUBFYKQ-UHFFFAOYSA-N
XLogP2.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one (CID 6459330) is 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one is O=c1c2ccccc2ncn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one?
The InChIKey is GZLYEUGKUBFYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-16-12-3-1-2-4-13(12)17-9-18(16)8-11-5-6-14-15(7-11)21-10-20-14/h1-7,9H,8,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one has a molecular weight of 280.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 6459330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).