2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one

C17H18N2O — CID 176992135

IUPAC2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one
SMILESCCn1c(CC2=CC=CCC2)nc2ccccc2c1=O
InChIInChI=1S/C17H18N2O/c1-2-19-16(12-13-8-4-3-5-9-13)18-15-11-7-6-10-14(15)17(19)20/h3-4,6-8,10-11H,2,5,9,12H2,1H3
InChIKeyABJXHDWHSPUZMC-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.24
Rot. Bonds3

About 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one

2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one (PubChem CID 176992135) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one
PubChem CID176992135
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one
SMILESCCn1c(CC2=CC=CCC2)nc2ccccc2c1=O
InChIInChI=1S/C17H18N2O/c1-2-19-16(12-13-8-4-3-5-9-13)18-15-11-7-6-10-14(15)17(19)20/h3-4,6-8,10-11H,2,5,9,12H2,1H3
InChIKeyABJXHDWHSPUZMC-UHFFFAOYSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one (CID 176992135) is 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one is CCn1c(CC2=CC=CCC2)nc2ccccc2c1=O.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one?
The InChIKey is ABJXHDWHSPUZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-19-16(12-13-8-4-3-5-9-13)18-15-11-7-6-10-14(15)17(19)20/h3-4,6-8,10-11H,2,5,9,12H2,1H3.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one?
2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one has a molecular weight of 266.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one is sourced from PubChem (CID 176992135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).