ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile

C13H15N3O — CID 144970383

IUPACethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile
SMILESCC.CCc1nc2ccc(C#N)cc2c(=O)[nH]1
InChIInChI=1S/C11H9N3O.C2H6/c1-2-10-13-9-4-3-7(6-12)5-8(9)11(15)14-10;1-2/h3-5H,2H2,1H3,(H,13,14,15);1-2H3
InChIKeyQPMIAJAKPZNYEF-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.38
Rot. Bonds1

About ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile

ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile (PubChem CID 144970383) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile.

Molecular Properties

Compound Nameethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile
PubChem CID144970383
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Nameethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile
SMILESCC.CCc1nc2ccc(C#N)cc2c(=O)[nH]1
InChIInChI=1S/C11H9N3O.C2H6/c1-2-10-13-9-4-3-7(6-12)5-8(9)11(15)14-10;1-2/h3-5H,2H2,1H3,(H,13,14,15);1-2H3
InChIKeyQPMIAJAKPZNYEF-UHFFFAOYSA-N
XLogP2.38
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile?
The IUPAC name of ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile (CID 144970383) is ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile.
What is the SMILES notation for ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile?
The canonical SMILES for ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile is CC.CCc1nc2ccc(C#N)cc2c(=O)[nH]1.
What is the InChIKey of ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile?
The InChIKey is QPMIAJAKPZNYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O.C2H6/c1-2-10-13-9-4-3-7(6-12)5-8(9)11(15)14-10;1-2/h3-5H,2H2,1H3,(H,13,14,15);1-2H3.
What are the key properties of ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile?
ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile is sourced from PubChem (CID 144970383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).