3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile

C9H8N2O — CID 53435643

IUPAC3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)CC#N)n1
InChIInChI=1S/C9H8N2O/c1-7-3-2-4-8(11-7)9(12)5-6-10/h2-4H,5H2,1H3
InChIKeyXHJURMLLAYXAMK-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.49
Rot. Bonds2

About 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile

3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile (PubChem CID 53435643) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile
PubChem CID53435643
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)CC#N)n1
InChIInChI=1S/C9H8N2O/c1-7-3-2-4-8(11-7)9(12)5-6-10/h2-4H,5H2,1H3
InChIKeyXHJURMLLAYXAMK-UHFFFAOYSA-N
XLogP1.49
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[bis(6-methyl-2-pyridinyl)methylideneamino]-2-cyanoacetamide
CID 162738340
1-(6-methyl-2-pyridinyl)-2-methylsulfonylethanone
CID 2736945
4-methyl-1-(6-methyl-2-pyridinyl)pent-4-en-1-one
CID 114473556
3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile
CID 82414227
2-(3,5-dimethylphenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 55222118
6-methylpyridine-2-carbonyl iodide
CID 154552361
2-cyclopentyl-1-(6-methyl-2-pyridinyl)ethanone
CID 63555756
1-(6-methyl-2-pyridinyl)-2-propoxyethanone
CID 79567849
3-(2-methoxy-6-methyl-3-pyridinyl)-3-oxopropanenitrile
CID 69095655
1-(6-methyl-2-pyridinyl)-2-thiophen-2-ylethanone
CID 63554522
4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one
CID 121013346
2-(3-chlorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 55221466

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile?
The IUPAC name of 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile (CID 53435643) is 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile is Cc1cccc(C(=O)CC#N)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile?
The InChIKey is XHJURMLLAYXAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-7-3-2-4-8(11-7)9(12)5-6-10/h2-4H,5H2,1H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile?
3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile has a molecular weight of 160.18 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile is sourced from PubChem (CID 53435643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).