4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile

C13H8ClN3O2 — CID 166162763

IUPAC4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2ncc(Cl)cc2=O)cc1
InChIInChI=1S/C13H8ClN3O2/c14-11-5-13(19)17(16-7-11)8-12(18)10-3-1-9(6-15)2-4-10/h1-5,7H,8H2
InChIKeyBRWKACMBZTUYNQ-UHFFFAOYSA-N
MW273.68 g/mol
LogP1.65
Rot. Bonds3

About 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile

4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile (PubChem CID 166162763) has the molecular formula C13H8ClN3O2 and a molecular weight of 273.68 g/mol. Its IUPAC name is 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
PubChem CID166162763
Molecular FormulaC13H8ClN3O2
Molecular Weight273.68 g/mol
Exact Mass273.03
IUPAC Name4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2ncc(Cl)cc2=O)cc1
InChIInChI=1S/C13H8ClN3O2/c14-11-5-13(19)17(16-7-11)8-12(18)10-3-1-9(6-15)2-4-10/h1-5,7H,8H2
InChIKeyBRWKACMBZTUYNQ-UHFFFAOYSA-N
XLogP1.65
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
CID 166162775
4-(2-indazol-1-ylacetyl)benzonitrile
CID 62141504
5-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]pyridazin-3-one
CID 166162773
2-[2-(3,4-dichlorophenyl)-2-oxoethyl]-5-methylpyridazin-3-one
CID 106548770
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile
CID 80581056
4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 62025794
4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile
CID 44723468
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
5-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methylpyridazin-3-one
CID 166162785
4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 66309089

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile (CID 166162763) is 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)Cn2ncc(Cl)cc2=O)cc1.
What is the InChIKey of 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile?
The InChIKey is BRWKACMBZTUYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2/c14-11-5-13(19)17(16-7-11)8-12(18)10-3-1-9(6-15)2-4-10/h1-5,7H,8H2.
What are the key properties of 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile?
4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile has a molecular weight of 273.68 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 166162763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).