2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile

C10H8N2O — CID 129188916

IUPAC2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile
SMILESCc1ncc(/C=C/C=O)cc1C#N
InChIInChI=1S/C10H8N2O/c1-8-10(6-11)5-9(7-12-8)3-2-4-13/h2-5,7H,1H3/b3-2+
InChIKeyQTZIOTMFSCPYHV-NSCUHMNNSA-N
MW172.19 g/mol
LogP1.47
Rot. Bonds2

About 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile

2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile (PubChem CID 129188916) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile
PubChem CID129188916
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile
SMILESCc1ncc(/C=C/C=O)cc1C#N
InChIInChI=1S/C10H8N2O/c1-8-10(6-11)5-9(7-12-8)3-2-4-13/h2-5,7H,1H3/b3-2+
InChIKeyQTZIOTMFSCPYHV-NSCUHMNNSA-N
XLogP1.47
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile?
The IUPAC name of 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile (CID 129188916) is 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile is Cc1ncc(/C=C/C=O)cc1C#N.
What is the InChIKey of 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile?
The InChIKey is QTZIOTMFSCPYHV-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8N2O/c1-8-10(6-11)5-9(7-12-8)3-2-4-13/h2-5,7H,1H3/b3-2+.
What are the key properties of 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile?
2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile has a molecular weight of 172.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129188916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).