4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile

C13H7Cl2N3O2 — CID 166162775

IUPAC4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C13H7Cl2N3O2/c14-10-6-17-18(13(20)12(10)15)7-11(19)9-3-1-8(5-16)2-4-9/h1-4,6H,7H2
InChIKeyBXCAZBLREAXSMJ-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.30
Rot. Bonds3

About 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile

4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile (PubChem CID 166162775) has the molecular formula C13H7Cl2N3O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
PubChem CID166162775
Molecular FormulaC13H7Cl2N3O2
Molecular Weight308.12 g/mol
Exact Mass306.99
IUPAC Name4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C13H7Cl2N3O2/c14-10-6-17-18(13(20)12(10)15)7-11(19)9-3-1-8(5-16)2-4-9/h1-4,6H,7H2
InChIKeyBXCAZBLREAXSMJ-UHFFFAOYSA-N
XLogP2.30
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dichloro-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyridazin-3-one
CID 8862790
4,5-dichloro-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7419620
4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
CID 166162763
N-[4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]phenyl]acetamide
CID 2539129
4,5-dichloro-2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7628617
N-[4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]phenyl]-3-methylbutanamide
CID 8862363
5-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methylpyridazin-3-one
CID 166162785
4-(2-indazol-1-ylacetyl)benzonitrile
CID 62141504
4,5-dichloro-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridazin-3-one
CID 166162766
N-(3-chloro-4-cyanophenyl)-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 3912719
4,5-dichloro-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7544095
(3S)-5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 9492249

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile (CID 166162775) is 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1.
What is the InChIKey of 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile?
The InChIKey is BXCAZBLREAXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O2/c14-10-6-17-18(13(20)12(10)15)7-11(19)9-3-1-8(5-16)2-4-9/h1-4,6H,7H2.
What are the key properties of 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile?
4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile has a molecular weight of 308.12 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 166162775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).