4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile

C18H15N3O2 — CID 25138363

IUPAC4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
SMILESCC(C)c1nc2cc(O)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C18H15N3O2/c1-11(2)17-20-16-9-14(22)7-8-15(16)18(23)21(17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3
InChIKeyJFPXRFIBKKSHGY-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.09
Rot. Bonds2

About 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile

4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile (PubChem CID 25138363) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
PubChem CID25138363
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
SMILESCC(C)c1nc2cc(O)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C18H15N3O2/c1-11(2)17-20-16-9-14(22)7-8-15(16)18(23)21(17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3
InChIKeyJFPXRFIBKKSHGY-UHFFFAOYSA-N
XLogP3.09
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The IUPAC name of 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile (CID 25138363) is 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile.
What is the SMILES notation for 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The canonical SMILES for 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile is CC(C)c1nc2cc(O)ccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The InChIKey is JFPXRFIBKKSHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-11(2)17-20-16-9-14(22)7-8-15(16)18(23)21(17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3.
What are the key properties of 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile?
4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile has a molecular weight of 305.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile is sourced from PubChem (CID 25138363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).