2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile

C16H11N3O2 — CID 137155254

IUPAC2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile
SMILESN#CCn1c(-c2ccc(O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C16H11N3O2/c17-9-10-19-15(11-5-7-12(20)8-6-11)18-14-4-2-1-3-13(14)16(19)21/h1-8,20H,10H2
InChIKeyOZGAIBUCCFVQAR-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.29
Rot. Bonds2

About 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile

2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile (PubChem CID 137155254) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile
PubChem CID137155254
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile
SMILESN#CCn1c(-c2ccc(O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C16H11N3O2/c17-9-10-19-15(11-5-7-12(20)8-6-11)18-14-4-2-1-3-13(14)16(19)21/h1-8,20H,10H2
InChIKeyOZGAIBUCCFVQAR-UHFFFAOYSA-N
XLogP2.29
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile (CID 137155254) is 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile is N#CCn1c(-c2ccc(O)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile?
The InChIKey is OZGAIBUCCFVQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-9-10-19-15(11-5-7-12(20)8-6-11)18-14-4-2-1-3-13(14)16(19)21/h1-8,20H,10H2.
What are the key properties of 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile?
2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile has a molecular weight of 277.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile is sourced from PubChem (CID 137155254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).