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

C16H17N3O — CID 82444849

IUPAC2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
SMILESCCn1nc(-c2ccc(C)c(C)c2)cc(CC#N)c1=O
InChIInChI=1S/C16H17N3O/c1-4-19-16(20)14(7-8-17)10-15(18-19)13-6-5-11(2)12(3)9-13/h5-6,9-10H,4,7H2,1-3H3
InChIKeyATVIPXIDDGTCOW-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.61
Rot. Bonds3

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

2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile (PubChem CID 82444849) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
PubChem CID82444849
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
SMILESCCn1nc(-c2ccc(C)c(C)c2)cc(CC#N)c1=O
InChIInChI=1S/C16H17N3O/c1-4-19-16(20)14(7-8-17)10-15(18-19)13-6-5-11(2)12(3)9-13/h5-6,9-10H,4,7H2,1-3H3
InChIKeyATVIPXIDDGTCOW-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

2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
CID 82444824
6-(3,4-dimethylphenyl)-4-(methylaminomethyl)-2-propylpyridazin-3-one
CID 82446687
6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one
CID 82446684
2-[3-oxo-2-propyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-4-yl]acetonitrile
CID 82446725
2-[6-(2-ethoxyphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
CID 82444996
2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile
CID 82447088
2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
CID 82446948
[3-(3,4-dimethylphenyl)-1-ethylpyrazol-5-yl]methanamine
CID 84746367
2-[6-(3-methoxyphenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
CID 82446816
2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
CID 82520075
3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid
CID 82444762
4-(aminomethyl)-2-ethyl-6-phenylpyridazin-3-one
CID 82444722

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile (CID 82444849) is 2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile is CCn1nc(-c2ccc(C)c(C)c2)cc(CC#N)c1=O.
What is the InChIKey of 2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile?
The InChIKey is ATVIPXIDDGTCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-4-19-16(20)14(7-8-17)10-15(18-19)13-6-5-11(2)12(3)9-13/h5-6,9-10H,4,7H2,1-3H3.
What are the key properties of 2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile?
2-[6-(3,4-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-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile is sourced from PubChem (CID 82444849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).