3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile

C9H8N2O — CID 169483269

IUPAC3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile
SMILESCc1cc(=O)[nH]cc1C=CC#N
InChIInChI=1S/C9H8N2O/c1-7-5-9(12)11-6-8(7)3-2-4-10/h2-3,5-6H,1H3,(H,11,12)
InChIKeyHJKDRRBSVMTAIG-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.22
Rot. Bonds1

About 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile

3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile (PubChem CID 169483269) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile
PubChem CID169483269
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile
SMILESCc1cc(=O)[nH]cc1C=CC#N
InChIInChI=1S/C9H8N2O/c1-7-5-9(12)11-6-8(7)3-2-4-10/h2-3,5-6H,1H3,(H,11,12)
InChIKeyHJKDRRBSVMTAIG-UHFFFAOYSA-N
XLogP1.22
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile (CID 169483269) is 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile is Cc1cc(=O)[nH]cc1C=CC#N.
What is the InChIKey of 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile?
The InChIKey is HJKDRRBSVMTAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-7-5-9(12)11-6-8(7)3-2-4-10/h2-3,5-6H,1H3,(H,11,12).
What are the key properties of 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile?
3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile has a molecular weight of 160.18 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-6-oxo-1H-pyridin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 169483269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).