4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile

C17H9Cl2N3O2 — CID 44723468

IUPAC4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C17H9Cl2N3O2/c18-12-5-13-16(14(19)6-12)21-9-22(17(13)24)8-15(23)11-3-1-10(7-20)2-4-11/h1-6,9H,8H2
InChIKeySZQCPRDTHVCMLT-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.46
Rot. Bonds3

About 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile

4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile (PubChem CID 44723468) has the molecular formula C17H9Cl2N3O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile
PubChem CID44723468
Molecular FormulaC17H9Cl2N3O2
Molecular Weight358.18 g/mol
Exact Mass357.01
IUPAC Name4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C17H9Cl2N3O2/c18-12-5-13-16(14(19)6-12)21-9-22(17(13)24)8-15(23)11-3-1-10(7-20)2-4-11/h1-6,9H,8H2
InChIKeySZQCPRDTHVCMLT-UHFFFAOYSA-N
XLogP3.46
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dichloro-3-[2-(4-fluorophenyl)-2-oxoethyl]quinazolin-4-one
CID 4132185
6,8-dichloro-3-[2-(4-ethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 7875266
6,8-dichloro-3-[2-(3,4-difluorophenyl)-2-oxoethyl]quinazolin-4-one
CID 7628697
6,8-dichloro-3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]quinazolin-4-one
CID 7875352
6,8-dichloro-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]quinazolin-4-one
CID 46610452
N-[4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2-methylsulfanylphenyl]acetamide
CID 52641955
4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 62025794
2-(6,8-dichloro-4-oxoquinazolin-3-yl)-N,N-di(propan-2-yl)acetamide
CID 18195110
propan-2-yl 2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetate
CID 7628751
2-(6,8-dichloro-4-oxoquinazolin-3-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7875332
4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 66309089
N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 46817909

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile (CID 44723468) is 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cc1.
What is the InChIKey of 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile?
The InChIKey is SZQCPRDTHVCMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N3O2/c18-12-5-13-16(14(19)6-12)21-9-22(17(13)24)8-15(23)11-3-1-10(7-20)2-4-11/h1-6,9H,8H2.
What are the key properties of 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile?
4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile has a molecular weight of 358.18 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile is sourced from PubChem (CID 44723468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).