(E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile

C9H8N2O — CID 168982596

IUPAC(E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile
SMILESCn1cccc(/C=C/C#N)c1=O
InChIInChI=1S/C9H8N2O/c1-11-7-3-5-8(9(11)12)4-2-6-10/h2-5,7H,1H3/b4-2+
InChIKeyZQIKYNKXSWNSHJ-DUXPYHPUSA-N
MW160.18 g/mol
LogP0.92
Rot. Bonds1

About (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile

(E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile (PubChem CID 168982596) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile
PubChem CID168982596
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name(E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile
SMILESCn1cccc(/C=C/C#N)c1=O
InChIInChI=1S/C9H8N2O/c1-11-7-3-5-8(9(11)12)4-2-6-10/h2-5,7H,1H3/b4-2+
InChIKeyZQIKYNKXSWNSHJ-DUXPYHPUSA-N
XLogP0.92
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile (CID 168982596) is (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile is Cn1cccc(/C=C/C#N)c1=O.
What is the InChIKey of (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile?
The InChIKey is ZQIKYNKXSWNSHJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H8N2O/c1-11-7-3-5-8(9(11)12)4-2-6-10/h2-5,7H,1H3/b4-2+.
What are the key properties of (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile?
(E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile has a molecular weight of 160.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 168982596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).