2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile

C18H13N3O2 — CID 135681138

IUPAC2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H13N3O2/c19-11-12-23-16-8-4-1-5-13(16)9-10-17-20-15-7-3-2-6-14(15)18(22)21-17/h1-10H,12H2,(H,20,21,22)/b10-9+
InChIKeyXELTXXDMHLDGIN-MDZDMXLPSA-N
MW303.32 g/mol
LogP3.00
Rot. Bonds4

About 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile

2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile (PubChem CID 135681138) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile
PubChem CID135681138
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H13N3O2/c19-11-12-23-16-8-4-1-5-13(16)9-10-17-20-15-7-3-2-6-14(15)18(22)21-17/h1-10H,12H2,(H,20,21,22)/b10-9+
InChIKeyXELTXXDMHLDGIN-MDZDMXLPSA-N
XLogP3.00
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile (CID 135681138) is 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile is N#CCOc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile?
The InChIKey is XELTXXDMHLDGIN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-11-12-23-16-8-4-1-5-13(16)9-10-17-20-15-7-3-2-6-14(15)18(22)21-17/h1-10H,12H2,(H,20,21,22)/b10-9+.
What are the key properties of 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile?
2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile has a molecular weight of 303.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile is sourced from PubChem (CID 135681138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).