2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile

C16H17N3O — CID 82444824

IUPAC2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
SMILESCCn1nc(-c2ccc(C)cc2C)cc(CC#N)c1=O
InChIInChI=1S/C16H17N3O/c1-4-19-16(20)13(7-8-17)10-15(18-19)14-6-5-11(2)9-12(14)3/h5-6,9-10H,4,7H2,1-3H3
InChIKeyHMRGSTUDCUBXKB-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.61
Rot. Bonds3

About 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile

2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile (PubChem CID 82444824) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
PubChem CID82444824
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
SMILESCCn1nc(-c2ccc(C)cc2C)cc(CC#N)c1=O
InChIInChI=1S/C16H17N3O/c1-4-19-16(20)13(7-8-17)10-15(18-19)14-6-5-11(2)9-12(14)3/h5-6,9-10H,4,7H2,1-3H3
InChIKeyHMRGSTUDCUBXKB-UHFFFAOYSA-N
XLogP2.61
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazine-4-carbonitrile
CID 82444814
2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
CID 82444849
6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazine-4-carbaldehyde
CID 82444815
6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446675
2-[6-(2,4-dimethylphenyl)-1-ethyl-2-oxo-3-pyridinyl]acetonitrile
CID 82520309
2-[6-(2,4-dimethylphenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 82520358
4-(1-aminoethyl)-6-(2,5-dimethylphenyl)-2-ethylpyridazin-3-one
CID 82444883
2-[6-(2,5-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
CID 82519871
6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile
CID 82446704
4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one
CID 82447107
4-acetyl-2-butyl-6-(2,4-dimethylphenyl)pyridazin-3-one
CID 82447084
4-amino-6-(2,4-dimethylphenyl)-2-(2-methoxyethyl)pyridazin-3-one
CID 82467643

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile (CID 82444824) is 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile is CCn1nc(-c2ccc(C)cc2C)cc(CC#N)c1=O.
What is the InChIKey of 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile?
The InChIKey is HMRGSTUDCUBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-4-19-16(20)13(7-8-17)10-15(18-19)14-6-5-11(2)9-12(14)3/h5-6,9-10H,4,7H2,1-3H3.
What are the key properties of 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile?
2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile is sourced from PubChem (CID 82444824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).