3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile

C10H10N2O — CID 130438969

IUPAC3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)cnc1C
InChIInChI=1S/C10H10N2O/c1-7-5-9(6-12-8(7)2)10(13)3-4-11/h5-6H,3H2,1-2H3
InChIKeyVHGDVCRBNKHFMK-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.79
Rot. Bonds2

About 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile

3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile (PubChem CID 130438969) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile
PubChem CID130438969
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)cnc1C
InChIInChI=1S/C10H10N2O/c1-7-5-9(6-12-8(7)2)10(13)3-4-11/h5-6H,3H2,1-2H3
InChIKeyVHGDVCRBNKHFMK-UHFFFAOYSA-N
XLogP1.79
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile (CID 130438969) is 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile is Cc1cc(C(=O)CC#N)cnc1C.
What is the InChIKey of 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile?
The InChIKey is VHGDVCRBNKHFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-7-5-9(6-12-8(7)2)10(13)3-4-11/h5-6H,3H2,1-2H3.
What are the key properties of 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile?
3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile has a molecular weight of 174.20 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile is sourced from PubChem (CID 130438969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).